N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide

C27H47N7O3 — CID 91429548

About N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide

N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide (PubChem CID 91429548) has the molecular formula C27H47N7O3 and a molecular weight of 517.72 g/mol. Its IUPAC name is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
• PubChem CID: 91429548
• Molecular Formula: C27H47N7O3
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.37
• IUPAC Name: N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide
• SMILES: CCNC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1
• InChI: InChI=1S/C27H47N7O3/c1-5-29-25(36)31-24(34-13-15-37-16-14-34)30-22(17-26(2,3)4)23(35)32-27(19-28)11-12-33(20-27)18-21-9-7-6-8-10-21/h21-22H,5-18,20H2,1-4H3,(H,32,35)(H2,29,30,31,36)
• InChIKey: PUYYIVRELKBOIT-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 122.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?

The IUPAC name of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide (CID 91429548) is N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?

The canonical SMILES for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide is CCNC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(CC2CCCCC2)C1)N1CCOCC1.

What is the InChIKey of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?

The InChIKey is PUYYIVRELKBOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N7O3/c1-5-29-25(36)31-24(34-13-15-37-16-14-34)30-22(17-26(2,3)4)23(35)32-27(19-28)11-12-33(20-27)18-21-9-7-6-8-10-21/h21-22H,5-18,20H2,1-4H3,(H,32,35)(H2,29,30,31,36).

What are the key properties of N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide?

N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide has a molecular weight of 517.72 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(cyclohexylmethyl)pyrrolidin-3-yl]-2-[[(ethylcarbamoylamino)-morpholin-4-ylmethylidene]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 91429548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).