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

C25H25ClN4O — CID 10646414

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H25ClN4O/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)29-13-15-30(16-14-29)25(31)28-21-6-2-1-3-7-21/h1-7,10-12,17,24H,8-9,13-16H2,(H,28,31)
InChIKeyKVNYSYUUCAMQCO-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.77
Rot. Bonds2

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

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 10646414) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
PubChem CID10646414
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H25ClN4O/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)29-13-15-30(16-14-29)25(31)28-21-6-2-1-3-7-21/h1-7,10-12,17,24H,8-9,13-16H2,(H,28,31)
InChIKeyKVNYSYUUCAMQCO-UHFFFAOYSA-N
XLogP4.77
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 10550770
4-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18715326
1-[4-[4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10766655
1-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 10504414
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632
N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-2-sulfanylpropanamide
CID 10766334
tert-butyl 4-[1-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 71033303
2-(1-acetylpiperidin-4-yl)-1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]ethanone
CID 10790910
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 10575390
tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-(1-oxidopyridin-1-ium-3-yl)piperazine-1-carboxamide
CID 10649859

Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide (CID 10646414) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is KVNYSYUUCAMQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)29-13-15-30(16-14-29)25(31)28-21-6-2-1-3-7-21/h1-7,10-12,17,24H,8-9,13-16H2,(H,28,31).
What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide?
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 432.96 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 10646414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).