4-[(2S)-10-[(tert-butylcarbamoylamino)-(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

C36H38ClN9O2 — CID 11764961

IUPAC4-[(2S)-10-[(tert-butylcarbamoylamino)-(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
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C36H38ClN9O2/c1-36(2,3)43-34(47)42-32(30-21-39-22-44(30)4)29-18-24-6-5-13-40-31(24)33(27-12-9-25(37)19-28(27)29)45-14-16-46(17-15-45)35(48)41-26-10-7-23(20-38)8-11-26/h5-13,18-19,21-22,32-33H,14-17H2,1-4H3,(H,41,48)(H2,42,43,47)/t32?,33-/m0/s1
InChIKeyMIAHCYHXSNDSPA-OBOZPERJSA-N
MW664.21 g/mol
LogP5.97
Rot. Bonds5

About 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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

4-[(2S)-10-[(tert-butylcarbamoylamino)-(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 (PubChem CID 11764961) has the molecular formula C36H38ClN9O2 and a molecular weight of 664.21 g/mol. Its IUPAC name is 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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.

Molecular Properties

Compound Name4-[(2S)-10-[(tert-butylcarbamoylamino)-(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
PubChem CID11764961
Molecular FormulaC36H38ClN9O2
Molecular Weight664.21 g/mol
Exact Mass663.28
IUPAC Name4-[(2S)-10-[(tert-butylcarbamoylamino)-(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
SMILESCn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C36H38ClN9O2/c1-36(2,3)43-34(47)42-32(30-21-39-22-44(30)4)29-18-24-6-5-13-40-31(24)33(27-12-9-25(37)19-28(27)29)45-14-16-46(17-15-45)35(48)41-26-10-7-23(20-38)8-11-26/h5-13,18-19,21-22,32-33H,14-17H2,1-4H3,(H,41,48)(H2,42,43,47)/t32?,33-/m0/s1
InChIKeyMIAHCYHXSNDSPA-OBOZPERJSA-N
XLogP5.97
TPSA131.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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?
The IUPAC name of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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 11764961) is 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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.
What is the SMILES notation for 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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?
The canonical SMILES for 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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 is Cn1cncc1C(NC(=O)NC(C)(C)C)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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?
The InChIKey is MIAHCYHXSNDSPA-OBOZPERJSA-N. The full InChI is InChI=1S/C36H38ClN9O2/c1-36(2,3)43-34(47)42-32(30-21-39-22-44(30)4)29-18-24-6-5-13-40-31(24)33(27-12-9-25(37)19-28(27)29)45-14-16-46(17-15-45)35(48)41-26-10-7-23(20-38)8-11-26/h5-13,18-19,21-22,32-33H,14-17H2,1-4H3,(H,41,48)(H2,42,43,47)/t32?,33-/m0/s1.
What are the key properties of 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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?
4-[(2S)-10-[(tert-butylcarbamoylamino)-(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 has a molecular weight of 664.21 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-10-[(tert-butylcarbamoylamino)-(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 is sourced from PubChem (CID 11764961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).