4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C30H26ClN7O — CID 46231897

IUPAC4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(Cc4cnc[nH]4)=Cc4cccnc43)CC2)cc1
InChIInChI=1S/C30H26ClN7O/c31-23-5-8-26-27(16-23)22(15-25-18-33-19-35-25)14-21-2-1-9-34-28(21)29(26)37-10-12-38(13-11-37)30(39)36-24-6-3-20(17-32)4-7-24/h1-9,14,16,18-19,29H,10-13,15H2,(H,33,35)(H,36,39)/t29-/m0/s1
InChIKeyGIYVRZCQVADCRE-LJAQVGFWSA-N
MW536.04 g/mol
LogP5.37
Rot. Bonds4

About 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 46231897) has the molecular formula C30H26ClN7O and a molecular weight of 536.04 g/mol. Its IUPAC name is 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
PubChem CID46231897
Molecular FormulaC30H26ClN7O
Molecular Weight536.04 g/mol
Exact Mass535.19
IUPAC Name4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(Cc4cnc[nH]4)=Cc4cccnc43)CC2)cc1
InChIInChI=1S/C30H26ClN7O/c31-23-5-8-26-27(16-23)22(15-25-18-33-19-35-25)14-21-2-1-9-34-28(21)29(26)37-10-12-38(13-11-37)30(39)36-24-6-3-20(17-32)4-7-24/h1-9,14,16,18-19,29H,10-13,15H2,(H,33,35)(H,36,39)/t29-/m0/s1
InChIKeyGIYVRZCQVADCRE-LJAQVGFWSA-N
XLogP5.37
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.04
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 46231897) is 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is N#Cc1ccc(NC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C(Cc4cnc[nH]4)=Cc4cccnc43)CC2)cc1.
What is the InChIKey of 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is GIYVRZCQVADCRE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H26ClN7O/c31-23-5-8-26-27(16-23)22(15-25-18-33-19-35-25)14-21-2-1-9-34-28(21)29(26)37-10-12-38(13-11-37)30(39)36-24-6-3-20(17-32)4-7-24/h1-9,14,16,18-19,29H,10-13,15H2,(H,33,35)(H,36,39)/t29-/m0/s1.
What are the key properties of 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).