2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

C84H66N26O2 — CID 161347755

IUPAC2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESCC(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.OCCc1cccc(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1.c1ccc(-c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.c1cnc2c(c1)-c1nc(NCc3ccnc4[nH]ccc34)ncc1-c1ccncc1N2
InChIInChI=1S/C22H16N8.C22H18N6O.C20H19N7O.C20H13N5/c1-2-16-19-17(15-4-7-23-12-18(15)29-21(16)24-6-1)11-28-22(30-19)27-10-13-3-8-25-20-14(13)5-9-26-20;29-10-7-14-3-1-4-15(11-14)26-22-25-12-18-16-6-9-23-13-19(16)27-21-17(20(18)28-22)5-2-8-24-21;1-13(28)26-7-9-27(10-8-26)20-23-11-16-14-4-6-21-12-17(14)24-19-15(18(16)25-20)3-2-5-22-19;1-2-5-13(6-3-1)19-23-11-16-14-8-10-21-12-17(14)24-20-15(18(16)25-19)7-4-9-22-20/h1-9,11-12H,10H2,(H,24,29)(H,25,26)(H,27,28,30);1-6,8-9,11-13,29H,7,10H2,(H,24,27)(H,25,26,28);2-6,11-12H,7-10H2,1H3,(H,22,24);1-12H,(H,22,24)
InChIKeyVNNKYGUWZBFTLC-UHFFFAOYSA-N
MW1471.63 g/mol
LogP14.73
Rot. Bonds9

About 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (PubChem CID 161347755) has the molecular formula C84H66N26O2 and a molecular weight of 1471.63 g/mol. Its IUPAC name is 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.

Molecular Properties

Compound Name2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
PubChem CID161347755
Molecular FormulaC84H66N26O2
Molecular Weight1471.63 g/mol
Exact Mass1470.59
IUPAC Name2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESCC(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.OCCc1cccc(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1.c1ccc(-c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.c1cnc2c(c1)-c1nc(NCc3ccnc4[nH]ccc34)ncc1-c1ccncc1N2
InChIInChI=1S/C22H16N8.C22H18N6O.C20H19N7O.C20H13N5/c1-2-16-19-17(15-4-7-23-12-18(15)29-21(16)24-6-1)11-28-22(30-19)27-10-13-3-8-25-20-14(13)5-9-26-20;29-10-7-14-3-1-4-15(11-14)26-22-25-12-18-16-6-9-23-13-19(16)27-21-17(20(18)28-22)5-2-8-24-21;1-13(28)26-7-9-27(10-8-26)20-23-11-16-14-4-6-21-12-17(14)24-19-15(18(16)25-20)3-2-5-22-19;1-2-5-13(6-3-1)19-23-11-16-14-8-10-21-12-17(14)24-20-15(18(16)25-19)7-4-9-22-20/h1-9,11-12H,10H2,(H,24,29)(H,25,26)(H,27,28,30);1-6,8-9,11-13,29H,7,10H2,(H,24,27)(H,25,26,28);2-6,11-12H,7-10H2,1H3,(H,22,24);1-12H,(H,22,24)
InChIKeyVNNKYGUWZBFTLC-UHFFFAOYSA-N
XLogP14.73
TPSA350.88 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.63
LogP ≤ 514.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The IUPAC name of 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (CID 161347755) is 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.
What is the SMILES notation for 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The canonical SMILES for 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is CC(=O)N1CCN(c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.OCCc1cccc(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1.c1ccc(-c2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.c1cnc2c(c1)-c1nc(NCc3ccnc4[nH]ccc34)ncc1-c1ccncc1N2.
What is the InChIKey of 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The InChIKey is VNNKYGUWZBFTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8.C22H18N6O.C20H19N7O.C20H13N5/c1-2-16-19-17(15-4-7-23-12-18(15)29-21(16)24-6-1)11-28-22(30-19)27-10-13-3-8-25-20-14(13)5-9-26-20;29-10-7-14-3-1-4-15(11-14)26-22-25-12-18-16-6-9-23-13-19(16)27-21-17(20(18)28-22)5-2-8-24-21;1-13(28)26-7-9-27(10-8-26)20-23-11-16-14-4-6-21-12-17(14)24-19-15(18(16)25-20)3-2-5-22-19;1-2-5-13(6-3-1)19-23-11-16-14-8-10-21-12-17(14)24-20-15(18(16)25-19)7-4-9-22-20/h1-9,11-12H,10H2,(H,24,29)(H,25,26)(H,27,28,30);1-6,8-9,11-13,29H,7,10H2,(H,24,27)(H,25,26,28);2-6,11-12H,7-10H2,1H3,(H,22,24);1-12H,(H,22,24).
What are the key properties of 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine has a molecular weight of 1471.63 g/mol, XLogP of 14.73, 9 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-ylamino)phenyl]ethanol;1-[4-(3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-yl)piperazin-1-yl]ethanone;4-phenyl-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene;N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is sourced from PubChem (CID 161347755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).