1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine

C21H32N4O — CID 71692981

About 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine

1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine (PubChem CID 71692981) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine
• PubChem CID: 71692981
• Molecular Formula: C21H32N4O
• Molecular Weight: 356.51 g/mol
• Exact Mass: 356.26
• IUPAC Name: 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine
• SMILES: COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)C)C=C3C)nc2n1
• InChI: InChI=1S/C21H32N4O/c1-13(2)17-10-15(14(3)9-16(17)12-25(4)5)11-19-22-18-7-8-20(26-6)24-21(18)23-19/h7-9,13,15-17H,10-12H2,1-6H3,(H,22,23,24)/t15-,16-,17-/m0/s1
• InChIKey: ZZEVGBPUUUTQJS-ULQDDVLXSA-N
• XLogP: 3.93
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine (CID 71692981) is 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine is COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)C)C=C3C)nc2n1.

What is the InChIKey of 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

The InChIKey is ZZEVGBPUUUTQJS-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H32N4O/c1-13(2)17-10-15(14(3)9-16(17)12-25(4)5)11-19-22-18-7-8-20(26-6)24-21(18)23-19/h7-9,13,15-17H,10-12H2,1-6H3,(H,22,23,24)/t15-,16-,17-/m0/s1.

What are the key properties of 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine?

1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine has a molecular weight of 356.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 71692981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).