4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide

C30H29ClN6O — CID 10165157

IUPAC4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H29ClN6O/c1-21-32-12-13-37(21)20-23-18-22-6-5-11-33-28(22)29(26-10-9-24(31)19-27(23)26)35-14-16-36(17-15-35)30(38)34-25-7-3-2-4-8-25/h2-13,18-19,29H,14-17,20H2,1H3,(H,34,38)
InChIKeyYSPGWWXLADPCFQ-UHFFFAOYSA-N
MW525.06 g/mol
LogP5.73
Rot. Bonds4

About 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide

4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 10165157) has the molecular formula C30H29ClN6O and a molecular weight of 525.06 g/mol. Its IUPAC name is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID10165157
Molecular FormulaC30H29ClN6O
Molecular Weight525.06 g/mol
Exact Mass524.21
IUPAC Name4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H29ClN6O/c1-21-32-12-13-37(21)20-23-18-22-6-5-11-33-28(22)29(26-10-9-24(31)19-27(23)26)35-14-16-36(17-15-35)30(38)34-25-7-3-2-4-8-25/h2-13,18-19,29H,14-17,20H2,1H3,(H,34,38)
InChIKeyYSPGWWXLADPCFQ-UHFFFAOYSA-N
XLogP5.73
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide (CID 10165157) is 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is YSPGWWXLADPCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O/c1-21-32-12-13-37(21)20-23-18-22-6-5-11-33-28(22)29(26-10-9-24(31)19-27(23)26)35-14-16-36(17-15-35)30(38)34-25-7-3-2-4-8-25/h2-13,18-19,29H,14-17,20H2,1H3,(H,34,38).
What are the key properties of 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide?
4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 525.06 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 10165157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).