[15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate

C41H52N4O4 — CID 118457275

IUPAC[15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate
SMILESCCC12CCCN/C(C3=CC(O)=C(O)C3C3CC4(CC)CCCN5CCc6c(n3c3ccc(OC(C)=O)cc63)C54)=C\C3=C1N(CCC2)CC3
InChIInChI=1S/C41H52N4O4/c1-4-40-13-6-16-42-31(21-26-11-19-43(38(26)40)17-7-14-40)30-23-34(47)37(48)35(30)33-24-41(5-2)15-8-18-44-20-12-28-29-22-27(49-25(3)46)9-10-32(29)45(33)36(28)39(41)44/h9-10,21-23,33,35,39,42,47-48H,4-8,11-20,24H2,1-3H3/b31-21-
InChIKeyZNHLPSPVUBJIIE-YQYKVWLJSA-N
MW664.89 g/mol
LogP7.90
Rot. Bonds5

About [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate

[15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate (PubChem CID 118457275) has the molecular formula C41H52N4O4 and a molecular weight of 664.89 g/mol. Its IUPAC name is [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate.

Molecular Properties

Compound Name[15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate
PubChem CID118457275
Molecular FormulaC41H52N4O4
Molecular Weight664.89 g/mol
Exact Mass664.40
IUPAC Name[15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate
SMILESCCC12CCCN/C(C3=CC(O)=C(O)C3C3CC4(CC)CCCN5CCc6c(n3c3ccc(OC(C)=O)cc63)C54)=C\C3=C1N(CCC2)CC3
InChIInChI=1S/C41H52N4O4/c1-4-40-13-6-16-42-31(21-26-11-19-43(38(26)40)17-7-14-40)30-23-34(47)37(48)35(30)33-24-41(5-2)15-8-18-44-20-12-28-29-22-27(49-25(3)46)9-10-32(29)45(33)36(28)39(41)44/h9-10,21-23,33,35,39,42,47-48H,4-8,11-20,24H2,1-3H3/b31-21-
InChIKeyZNHLPSPVUBJIIE-YQYKVWLJSA-N
XLogP7.90
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
The IUPAC name of [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate (CID 118457275) is [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate.
What is the SMILES notation for [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
The canonical SMILES for [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate is CCC12CCCN/C(C3=CC(O)=C(O)C3C3CC4(CC)CCCN5CCc6c(n3c3ccc(OC(C)=O)cc63)C54)=C\C3=C1N(CCC2)CC3.
What is the InChIKey of [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
The InChIKey is ZNHLPSPVUBJIIE-YQYKVWLJSA-N. The full InChI is InChI=1S/C41H52N4O4/c1-4-40-13-6-16-42-31(21-26-11-19-43(38(26)40)17-7-14-40)30-23-34(47)37(48)35(30)33-24-41(5-2)15-8-18-44-20-12-28-29-22-27(49-25(3)46)9-10-32(29)45(33)36(28)39(41)44/h9-10,21-23,33,35,39,42,47-48H,4-8,11-20,24H2,1-3H3/b31-21-.
What are the key properties of [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
[15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate has a molecular weight of 664.89 g/mol, XLogP of 7.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [15-ethyl-17-[5-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-2,3-dihydroxycyclopenta-2,4-dien-1-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate is sourced from PubChem (CID 118457275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).