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

C22H18N6O — CID 46929277

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
SMILESOCCc1cccc(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1
InChIInChI=1S/C22H18N6O/c29-10-7-14-3-1-4-15(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/h1-6,8-9,11-13,29H,7,10H2,(H,24,27)(H,25,26,28)
InChIKeyXKTPROVMMSRPFF-UHFFFAOYSA-N
MW382.43 g/mol
LogP3.94
Rot. Bonds4

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

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 (PubChem CID 46929277) has the molecular formula C22H18N6O and a molecular weight of 382.43 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.

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
PubChem CID46929277
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
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
SMILESOCCc1cccc(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1
InChIInChI=1S/C22H18N6O/c29-10-7-14-3-1-4-15(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/h1-6,8-9,11-13,29H,7,10H2,(H,24,27)(H,25,26,28)
InChIKeyXKTPROVMMSRPFF-UHFFFAOYSA-N
XLogP3.94
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 with MolForge

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Related Compounds

N-[(3-phenylphenyl)methyl]-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 46929112
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
N-[2-(4-methylphenyl)ethyl]-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 46928028
N',N'-dimethyl-N-(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)propane-1,3-diamine
CID 46929192
N-[(2,4-difluorophenyl)methyl]-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 46929263
N-[(5-methylpyrazin-2-yl)methyl]-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 46929347
N-(piperidin-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 46929281
N-[2-(3,5-dimethoxyphenyl)ethyl]-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;N-[(3,5-dimethoxyphenyl)methyl]-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;N-(3-pyrrolidin-1-ylpropyl)-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 158816916
2,2-dimethyl-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]propan-1-one
CID 46928941
4-butyl-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 58901618
4-(2,4,5-trimethylphenyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887044
5-hydroxy-4-(oxan-4-ylmethyl)-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
CID 66887127

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?
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 (CID 46929277) 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.
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?
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 is OCCc1cccc(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)c1.
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?
The InChIKey is XKTPROVMMSRPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c29-10-7-14-3-1-4-15(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/h1-6,8-9,11-13,29H,7,10H2,(H,24,27)(H,25,26,28).
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?
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 has a molecular weight of 382.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 46929277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).