N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

C30H40N4O2 — CID 158678375

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
SMILES[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)=N1
InChIInChI=1S/C30H40N4O2/c1-30(2)16-14-22(15-17-30)25-20-23(21-6-9-24(10-7-21)34(4)18-19-36-5)8-11-26(25)33-29(35)27-12-13-28(31-3)32-27/h8,11,13-14,20-21,24H,6-7,9-10,12,15-19H2,1-2,4-5H3,(H,33,35)
InChIKeyONPRWBKLYWDQMX-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.43
Rot. Bonds8

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 158678375) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
PubChem CID158678375
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide
SMILES[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)=N1
InChIInChI=1S/C30H40N4O2/c1-30(2)16-14-22(15-17-30)25-20-23(21-6-9-24(10-7-21)34(4)18-19-36-5)8-11-26(25)33-29(35)27-12-13-28(31-3)32-27/h8,11,13-14,20-21,24H,6-7,9-10,12,15-19H2,1-2,4-5H3,(H,33,35)
InChIKeyONPRWBKLYWDQMX-UHFFFAOYSA-N
XLogP6.43
TPSA58.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 158678375) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3CCC(N(C)CCOC)CC3)cc2C2=CCC(C)(C)CC2)=N1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
The InChIKey is ONPRWBKLYWDQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-30(2)16-14-22(15-17-30)25-20-23(21-6-9-24(10-7-21)34(4)18-19-36-5)8-11-26(25)33-29(35)27-12-13-28(31-3)32-27/h8,11,13-14,20-21,24H,6-7,9-10,12,15-19H2,1-2,4-5H3,(H,33,35).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 158678375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).