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

C31H31ClN6O2 — CID 46232038

IUPACN-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NCc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H31ClN6O2/c1-36-20-33-19-27(36)30(39)26-16-22-8-5-11-34-28(22)29(24-10-9-23(32)17-25(24)26)37-12-14-38(15-13-37)31(40)35-18-21-6-3-2-4-7-21/h2-11,16-17,19-20,29-30,39H,12-15,18H2,1H3,(H,35,40)/t29-,30+/m0/s1
InChIKeyKSZSRMBXMXQQRF-XZWHSSHBSA-N
MW555.08 g/mol
LogP4.67
Rot. Bonds5

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

N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (PubChem CID 46232038) has the molecular formula C31H31ClN6O2 and a molecular weight of 555.08 g/mol. Its IUPAC name is N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
PubChem CID46232038
Molecular FormulaC31H31ClN6O2
Molecular Weight555.08 g/mol
Exact Mass554.22
IUPAC NameN-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
SMILESCn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NCc3ccccc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H31ClN6O2/c1-36-20-33-19-27(36)30(39)26-16-22-8-5-11-34-28(22)29(24-10-9-23(32)17-25(24)26)37-12-14-38(15-13-37)31(40)35-18-21-6-3-2-4-7-21/h2-11,16-17,19-20,29-30,39H,12-15,18H2,1H3,(H,35,40)/t29-,30+/m0/s1
InChIKeyKSZSRMBXMXQQRF-XZWHSSHBSA-N
XLogP4.67
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.08
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide (CID 46232038) is N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is Cn1cncc1[C@H](O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NCc3ccccc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
The InChIKey is KSZSRMBXMXQQRF-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H31ClN6O2/c1-36-20-33-19-27(36)30(39)26-16-22-8-5-11-34-28(22)29(24-10-9-23(32)17-25(24)26)37-12-14-38(15-13-37)31(40)35-18-21-6-3-2-4-7-21/h2-11,16-17,19-20,29-30,39H,12-15,18H2,1H3,(H,35,40)/t29-,30+/m0/s1.
What are the key properties of N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide?
N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide has a molecular weight of 555.08 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 46232038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).