2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C34H34N8O3 — CID 165172456

About 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 165172456) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 165172456
• Molecular Formula: C34H34N8O3
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.28
• IUPAC Name: 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(=O)n(-c5cc(O)cc6ccccc56)ccc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C34H34N8O3/c1-4-29(44)40-13-10-23(16-22(40)9-12-35)42-20-36-31-32(42)27-11-14-41(28-17-25(43)15-21-7-5-6-8-26(21)28)34(45)30(27)37-33(31)39-18-24(19-39)38(2)3/h4-8,11,14-15,17,20,22-24,43H,1,9-10,13,16,18-19H2,2-3H3/t22-,23+/m1/s1
• InChIKey: IPMJFLFNZLPREL-PKTZIBPZSA-N
• XLogP: 3.98
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 165172456) is 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2cnc3c(N4CC(N(C)C)C4)nc4c(=O)n(-c5cc(O)cc6ccccc56)ccc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The InChIKey is IPMJFLFNZLPREL-PKTZIBPZSA-N. The full InChI is InChI=1S/C34H34N8O3/c1-4-29(44)40-13-10-23(16-22(40)9-12-35)42-20-36-31-32(42)27-11-14-41(28-17-25(43)15-21-7-5-6-8-26(21)28)34(45)30(27)37-33(31)39-18-24(19-39)38(2)3/h4-8,11,14-15,17,20,22-24,43H,1,9-10,13,16,18-19H2,2-3H3/t22-,23+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 602.70 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[4-[3-(dimethylamino)azetidin-1-yl]-7-(3-hydroxynaphthalen-1-yl)-6-oxoimidazo[4,5-c][1,7]naphthyridin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 165172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).