4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide

C31H27BrClN7O — CID 10196989

IUPAC4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESCn1cncc1CC1=Cc2cc(Br)cnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H27BrClN7O/c1-38-19-35-18-26(38)14-21-12-22-13-23(32)17-36-29(22)30(27-7-4-24(33)15-28(21)27)39-8-10-40(11-9-39)31(41)37-25-5-2-20(16-34)3-6-25/h2-7,12-13,15,17-19,30H,8-11,14H2,1H3,(H,37,41)
InChIKeyLISXOKPLNSMGGR-UHFFFAOYSA-N
MW628.96 g/mol
LogP6.14
Rot. Bonds4

About 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 10196989) has the molecular formula C31H27BrClN7O and a molecular weight of 628.96 g/mol. Its IUPAC name is 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide
PubChem CID10196989
Molecular FormulaC31H27BrClN7O
Molecular Weight628.96 g/mol
Exact Mass627.11
IUPAC Name4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESCn1cncc1CC1=Cc2cc(Br)cnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C31H27BrClN7O/c1-38-19-35-18-26(38)14-21-12-22-13-23(32)17-36-29(22)30(27-7-4-24(33)15-28(21)27)39-8-10-40(11-9-39)31(41)37-25-5-2-20(16-34)3-6-25/h2-7,12-13,15,17-19,30H,8-11,14H2,1H3,(H,37,41)
InChIKeyLISXOKPLNSMGGR-UHFFFAOYSA-N
XLogP6.14
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.96
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-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 71121381
N-(4-aminophenyl)-4-[6-bromo-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]piperazine-1-carboxamide
CID 89363276
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-(4-cyanophenyl)piperazine-1-carboxamide;13-chloro-10-[(2-methylimidazol-1-yl)methyl]-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;hydrochloride
CID 160844515
4-[13-chloro-9-[(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-(4-cyanophenyl)piperazine-1-carboxamide
CID 10230972
N-(4-cyanophenyl)-4-[(2S)-13-methyl-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]piperazine-1-carboxamide;N-(4-cyanophenyl)-4-[13-methyl-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]piperazine-1-carboxamide;4-[13-methyl-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 160771282
1-[(2R)-6-bromo-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]ethanone
CID 59122642
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
N-(4-aminophenyl)-4-[13-chloro-10-[3-(2-methylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 89363150
4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 142119227
4-[[[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]piperazin-1-yl]-hydroxymethyl]amino]benzonitrile
CID 142119697
tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122588
N-tert-butyl-4-[13-chloro-10-[formamido-(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 143513068

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 10196989) is 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide is Cn1cncc1CC1=Cc2cc(Br)cnc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is LISXOKPLNSMGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrClN7O/c1-38-19-35-18-26(38)14-21-12-22-13-23(32)17-36-29(22)30(27-7-4-24(33)15-28(21)27)39-8-10-40(11-9-39)31(41)37-25-5-2-20(16-34)3-6-25/h2-7,12-13,15,17-19,30H,8-11,14H2,1H3,(H,37,41).
What are the key properties of 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide?
4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 628.96 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-13-chloro-10-[(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]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10196989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).