N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide

C31H40N4O3 — CID 58994968

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide (PubChem CID 58994968) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide
• PubChem CID: 58994968
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3(OCCN4CCCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)c1
• InChI: InChI=1S/C31H40N4O3/c1-30(2)10-8-23(9-11-30)26-20-24(6-7-27(26)34-29(36)28-21-25(32-3)22-33-28)31(12-17-37-18-13-31)38-19-16-35-14-4-5-15-35/h6-8,20-22,33H,4-5,9-19H2,1-2H3,(H,34,36)
• InChIKey: UWZSJDNBLTYEQI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 70.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide (CID 58994968) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3(OCCN4CCCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)c1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide?

The InChIKey is UWZSJDNBLTYEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-30(2)10-8-23(9-11-30)26-20-24(6-7-27(26)34-29(36)28-21-25(32-3)22-33-28)31(12-17-37-18-13-31)38-19-16-35-14-4-5-15-35/h6-8,20-22,33H,4-5,9-19H2,1-2H3,(H,34,36).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 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-pyrrolidin-1-ylethoxy)oxan-4-yl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 58994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).