4-[(2S)-13-chloro-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

C24H24ClN5O — CID 10812712

IUPAC4-[(2S)-13-chloro-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
SMILESO=C(Nc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H24ClN5O/c25-19-7-8-21-18(15-19)6-5-17-3-1-10-27-22(17)23(21)29-11-13-30(14-12-29)24(31)28-20-4-2-9-26-16-20/h1-4,7-10,15-16,23H,5-6,11-14H2,(H,28,31)/t23-/m0/s1
InChIKeyUYAWMLCIDQNGSJ-QHCPKHFHSA-N
MW433.94 g/mol
LogP4.17
Rot. Bonds2

About 4-[(2S)-13-chloro-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

4-[(2S)-13-chloro-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 (PubChem CID 10812712) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 4-[(2S)-13-chloro-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.

Molecular Properties

Compound Name4-[(2S)-13-chloro-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
PubChem CID10812712
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name4-[(2S)-13-chloro-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
SMILESO=C(Nc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C24H24ClN5O/c25-19-7-8-21-18(15-19)6-5-17-3-1-10-27-22(17)23(21)29-11-13-30(14-12-29)24(31)28-20-4-2-9-26-16-20/h1-4,7-10,15-16,23H,5-6,11-14H2,(H,28,31)/t23-/m0/s1
InChIKeyUYAWMLCIDQNGSJ-QHCPKHFHSA-N
XLogP4.17
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-13-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-13-chloro-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?
The IUPAC name of 4-[(2S)-13-chloro-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 10812712) is 4-[(2S)-13-chloro-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.
What is the SMILES notation for 4-[(2S)-13-chloro-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?
The canonical SMILES for 4-[(2S)-13-chloro-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 is O=C(Nc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 4-[(2S)-13-chloro-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?
The InChIKey is UYAWMLCIDQNGSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-19-7-8-21-18(15-19)6-5-17-3-1-10-27-22(17)23(21)29-11-13-30(14-12-29)24(31)28-20-4-2-9-26-16-20/h1-4,7-10,15-16,23H,5-6,11-14H2,(H,28,31)/t23-/m0/s1.
What are the key properties of 4-[(2S)-13-chloro-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?
4-[(2S)-13-chloro-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 has a molecular weight of 433.94 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-13-chloro-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 is sourced from PubChem (CID 10812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).