N-[(1-carbamoylpiperidin-4-yl)methyl]-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

C38H40ClN9O2 — CID 59122551

IUPACN-[(1-carbamoylpiperidin-4-yl)methyl]-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
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(C(N)=O)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C38H40ClN9O2/c1-26-42-13-16-47(26)25-30-21-29-3-2-12-43-35(29)36(33-9-6-31(39)22-34(30)33)44-17-19-46(20-18-44)38(50)48(32-7-4-27(23-40)5-8-32)24-28-10-14-45(15-11-28)37(41)49/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3,(H2,41,49)
InChIKeyXGPFBKLXRHZZCR-UHFFFAOYSA-N
MW690.25 g/mol
LogP5.79
Rot. Bonds6

About N-[(1-carbamoylpiperidin-4-yl)methyl]-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

N-[(1-carbamoylpiperidin-4-yl)methyl]-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 (PubChem CID 59122551) has the molecular formula C38H40ClN9O2 and a molecular weight of 690.25 g/mol. Its IUPAC name is N-[(1-carbamoylpiperidin-4-yl)methyl]-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.

Molecular Properties

Compound NameN-[(1-carbamoylpiperidin-4-yl)methyl]-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
PubChem CID59122551
Molecular FormulaC38H40ClN9O2
Molecular Weight690.25 g/mol
Exact Mass689.30
IUPAC NameN-[(1-carbamoylpiperidin-4-yl)methyl]-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
SMILESCc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(C(N)=O)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C38H40ClN9O2/c1-26-42-13-16-47(26)25-30-21-29-3-2-12-43-35(29)36(33-9-6-31(39)22-34(30)33)44-17-19-46(20-18-44)38(50)48(32-7-4-27(23-40)5-8-32)24-28-10-14-45(15-11-28)37(41)49/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3,(H2,41,49)
InChIKeyXGPFBKLXRHZZCR-UHFFFAOYSA-N
XLogP5.79
TPSA127.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.25
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1-carbamoylpiperidin-4-yl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-carbamoylpiperidin-4-yl)methyl]-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?
The IUPAC name of N-[(1-carbamoylpiperidin-4-yl)methyl]-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 (CID 59122551) is N-[(1-carbamoylpiperidin-4-yl)methyl]-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.
What is the SMILES notation for N-[(1-carbamoylpiperidin-4-yl)methyl]-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?
The canonical SMILES for N-[(1-carbamoylpiperidin-4-yl)methyl]-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 is Cc1nccn1CC1=Cc2cccnc2C(N2CCN(C(=O)N(CC3CCN(C(N)=O)CC3)c3ccc(C#N)cc3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of N-[(1-carbamoylpiperidin-4-yl)methyl]-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?
The InChIKey is XGPFBKLXRHZZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN9O2/c1-26-42-13-16-47(26)25-30-21-29-3-2-12-43-35(29)36(33-9-6-31(39)22-34(30)33)44-17-19-46(20-18-44)38(50)48(32-7-4-27(23-40)5-8-32)24-28-10-14-45(15-11-28)37(41)49/h2-9,12-13,16,21-22,28,36H,10-11,14-15,17-20,24-25H2,1H3,(H2,41,49).
What are the key properties of N-[(1-carbamoylpiperidin-4-yl)methyl]-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?
N-[(1-carbamoylpiperidin-4-yl)methyl]-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 has a molecular weight of 690.25 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-carbamoylpiperidin-4-yl)methyl]-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 is sourced from PubChem (CID 59122551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).