1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone

C29H30N6O — CID 123270339

About 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone

1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone (PubChem CID 123270339) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone
• PubChem CID: 123270339
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone
• SMILES: C=Nc1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccc(N5CCC(NC)C5)nc4)c3c2)cc1C
• InChI: InChI=1S/C29H30N6O/c1-18-13-20(5-8-26(18)31-4)21-6-9-27-24(14-21)29(25(16-32-27)19(2)36)34-22-7-10-28(33-15-22)35-12-11-23(17-35)30-3/h5-10,13-16,23,30H,4,11-12,17H2,1-3H3,(H,32,34)
• InChIKey: AQVPUHGTPSILTD-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 82.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone?

The IUPAC name of 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone (CID 123270339) is 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone is C=Nc1ccc(-c2ccc3ncc(C(C)=O)c(Nc4ccc(N5CCC(NC)C5)nc4)c3c2)cc1C.

What is the InChIKey of 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone?

The InChIKey is AQVPUHGTPSILTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-18-13-20(5-8-26(18)31-4)21-6-9-27-24(14-21)29(25(16-32-27)19(2)36)34-22-7-10-28(33-15-22)35-12-11-23(17-35)30-3/h5-10,13-16,23,30H,4,11-12,17H2,1-3H3,(H,32,34).

What are the key properties of 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone?

1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone has a molecular weight of 478.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-6-[3-methyl-4-(methylideneamino)phenyl]quinolin-3-yl]ethanone is sourced from PubChem (CID 123270339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).