8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one

C31H26ClN5O2 — CID 123172552

IUPAC8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one
SMILESCCC1=C(Nc2ccc(OC)cc2)N=c2c(c3[nH]ncc3c(=O)n2-c2cccc(-c3cccc(Cl)c3)c2)=CC1
InChIInChI=1S/C31H26ClN5O2/c1-3-19-10-15-26-28-27(18-33-36-28)31(38)37(24-9-5-7-21(17-24)20-6-4-8-22(32)16-20)30(26)35-29(19)34-23-11-13-25(39-2)14-12-23/h4-9,11-18,34H,3,10H2,1-2H3,(H,33,36)
InChIKeyOJNDPTIPVDVTAT-UHFFFAOYSA-N
MW536.04 g/mol
LogP5.58
Rot. Bonds6

About 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one

8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one (PubChem CID 123172552) has the molecular formula C31H26ClN5O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one
PubChem CID123172552
Molecular FormulaC31H26ClN5O2
Molecular Weight536.04 g/mol
Exact Mass535.18
IUPAC Name8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one
SMILESCCC1=C(Nc2ccc(OC)cc2)N=c2c(c3[nH]ncc3c(=O)n2-c2cccc(-c3cccc(Cl)c3)c2)=CC1
InChIInChI=1S/C31H26ClN5O2/c1-3-19-10-15-26-28-27(18-33-36-28)31(38)37(24-9-5-7-21(17-24)20-6-4-8-22(32)16-20)30(26)35-29(19)34-23-11-13-25(39-2)14-12-23/h4-9,11-18,34H,3,10H2,1-2H3,(H,33,36)
InChIKeyOJNDPTIPVDVTAT-UHFFFAOYSA-N
XLogP5.58
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one (CID 123172552) is 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one is CCC1=C(Nc2ccc(OC)cc2)N=c2c(c3[nH]ncc3c(=O)n2-c2cccc(-c3cccc(Cl)c3)c2)=CC1.
What is the InChIKey of 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one?
The InChIKey is OJNDPTIPVDVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O2/c1-3-19-10-15-26-28-27(18-33-36-28)31(38)37(24-9-5-7-21(17-24)20-6-4-8-22(32)16-20)30(26)35-29(19)34-23-11-13-25(39-2)14-12-23/h4-9,11-18,34H,3,10H2,1-2H3,(H,33,36).
What are the key properties of 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one?
8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one has a molecular weight of 536.04 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-chlorophenyl)phenyl]-12-ethyl-11-(4-methoxyanilino)-3,4,8,10-tetrazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 123172552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).