N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide

C24H35N5O4 — CID 143802320

About N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide

N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide (PubChem CID 143802320) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide
• PubChem CID: 143802320
• Molecular Formula: C24H35N5O4
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.27
• IUPAC Name: N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide
• SMILES: CCNC(=O)NCC1CCC2CCC(C=O)N2C(=O)C1NC(=O)C(Cc1ccccc1)NC
• InChI: InChI=1S/C24H35N5O4/c1-3-26-24(33)27-14-17-9-10-18-11-12-19(15-30)29(18)23(32)21(17)28-22(31)20(25-2)13-16-7-5-4-6-8-16/h4-8,15,17-21,25H,3,9-14H2,1-2H3,(H,28,31)(H2,26,27,33)
• InChIKey: WFXGQMROHZXUJS-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide?

The IUPAC name of N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide (CID 143802320) is N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide.

What is the SMILES notation for N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide?

The canonical SMILES for N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide is CCNC(=O)NCC1CCC2CCC(C=O)N2C(=O)C1NC(=O)C(Cc1ccccc1)NC.

What is the InChIKey of N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide?

The InChIKey is WFXGQMROHZXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-3-26-24(33)27-14-17-9-10-18-11-12-19(15-30)29(18)23(32)21(17)28-22(31)20(25-2)13-16-7-5-4-6-8-16/h4-8,15,17-21,25H,3,9-14H2,1-2H3,(H,28,31)(H2,26,27,33).

What are the key properties of N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide?

N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide has a molecular weight of 457.58 g/mol, XLogP of 0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(ethylcarbamoylamino)methyl]-3-formyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)-3-phenylpropanamide is sourced from PubChem (CID 143802320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).