7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol

C32H37ClN6O4 — CID 156848697

About 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol

7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol (PubChem CID 156848697) has the molecular formula C32H37ClN6O4 and a molecular weight of 605.14 g/mol. Its IUPAC name is 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol
• PubChem CID: 156848697
• Molecular Formula: C32H37ClN6O4
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.26
• IUPAC Name: 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol
• SMILES: CO.Cc1cc2c(=O)c(C=O)cn(-c3ccc(N4CC(N(C)C)C4)nc3)c2cc1N1CCCC1COc1ncccc1Cl
• InChI: InChI=1S/C31H33ClN6O3.CH4O/c1-20-12-25-28(13-27(20)37-11-5-6-23(37)19-41-31-26(32)7-4-10-33-31)38(15-21(18-39)30(25)40)22-8-9-29(34-14-22)36-16-24(17-36)35(2)3;1-2/h4,7-10,12-15,18,23-24H,5-6,11,16-17,19H2,1-3H3;2H,1H3
• InChIKey: WFBPXAQEWLNMOV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol?

The IUPAC name of 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol (CID 156848697) is 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol.

What is the SMILES notation for 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol?

The canonical SMILES for 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol is CO.Cc1cc2c(=O)c(C=O)cn(-c3ccc(N4CC(N(C)C)C4)nc3)c2cc1N1CCCC1COc1ncccc1Cl.

What is the InChIKey of 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol?

The InChIKey is WFBPXAQEWLNMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3.CH4O/c1-20-12-25-28(13-27(20)37-11-5-6-23(37)19-41-31-26(32)7-4-10-33-31)38(15-21(18-39)30(25)40)22-8-9-29(34-14-22)36-16-24(17-36)35(2)3;1-2/h4,7-10,12-15,18,23-24H,5-6,11,16-17,19H2,1-3H3;2H,1H3.

What are the key properties of 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol?

7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol has a molecular weight of 605.14 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]-6-methyl-4-oxoquinoline-3-carbaldehyde;methanol is sourced from PubChem (CID 156848697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).