1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine

C32H49N7O — CID 146328290

About 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine

1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine (PubChem CID 146328290) has the molecular formula C32H49N7O and a molecular weight of 547.79 g/mol. Its IUPAC name is 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
• PubChem CID: 146328290
• Molecular Formula: C32H49N7O
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.40
• IUPAC Name: 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
• SMILES: CCC[C@@H](c1nc2cc(CN3CCC(c4ccc(OC)cc4)(N(C)C)CC3)cnc2n1C)N1C[C@@H](C)N[C@@H](C)C1
• InChI: InChI=1S/C32H49N7O/c1-8-9-29(39-20-23(2)34-24(3)21-39)31-35-28-18-25(19-33-30(28)37(31)6)22-38-16-14-32(15-17-38,36(4)5)26-10-12-27(40-7)13-11-26/h10-13,18-19,23-24,29,34H,8-9,14-17,20-22H2,1-7H3/t23-,24+,29-/m0/s1
• InChIKey: FZATZBLERQVLCR-IRYADYCUSA-N
• XLogP: 4.55
• TPSA: 61.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?

The IUPAC name of 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine (CID 146328290) is 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine.

What is the SMILES notation for 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?

The canonical SMILES for 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine is CCC[C@@H](c1nc2cc(CN3CCC(c4ccc(OC)cc4)(N(C)C)CC3)cnc2n1C)N1C[C@@H](C)N[C@@H](C)C1.

What is the InChIKey of 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?

The InChIKey is FZATZBLERQVLCR-IRYADYCUSA-N. The full InChI is InChI=1S/C32H49N7O/c1-8-9-29(39-20-23(2)34-24(3)21-39)31-35-28-18-25(19-33-30(28)37(31)6)22-38-16-14-32(15-17-38,36(4)5)26-10-12-27(40-7)13-11-26/h10-13,18-19,23-24,29,34H,8-9,14-17,20-22H2,1-7H3/t23-,24+,29-/m0/s1.

What are the key properties of 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?

1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine has a molecular weight of 547.79 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 146328290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).