N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C32H31N7OS — CID 145036922

About N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 145036922) has the molecular formula C32H31N7OS and a molecular weight of 561.72 g/mol. Its IUPAC name is N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 145036922
• Molecular Formula: C32H31N7OS
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2ccc3c(c2)C(c2nc4c([nH]2)CC(N)=CC=C4c2ccsc2)=C2NC2N3)c1
• InChI: InChI=1S/C32H31N7OS/c1-32(2,3)13-26(40)35-21-10-19(14-34-15-21)17-4-7-24-23(11-17)27(29-31(36-24)39-29)30-37-25-12-20(33)5-6-22(28(25)38-30)18-8-9-41-16-18/h4-11,14-16,31,36,39H,12-13,33H2,1-3H3,(H,35,40)(H,37,38)
• InChIKey: JTQDDCFSKDLAQB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 130.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 145036922) is N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ccc3c(c2)C(c2nc4c([nH]2)CC(N)=CC=C4c2ccsc2)=C2NC2N3)c1.

What is the InChIKey of N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is JTQDDCFSKDLAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7OS/c1-32(2,3)13-26(40)35-21-10-19(14-34-15-21)17-4-7-24-23(11-17)27(29-31(36-24)39-29)30-37-25-12-20(33)5-6-22(28(25)38-30)18-8-9-41-16-18/h4-11,14-16,31,36,39H,12-13,33H2,1-3H3,(H,35,40)(H,37,38).

What are the key properties of N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 561.72 g/mol, XLogP of 5.85, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(5-amino-8-thiophen-3-yl-3,4-dihydrocyclohepta[d]imidazol-2-yl)-1a,2-dihydro-1H-azirino[2,3-b]quinolin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 145036922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).