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

C31H33ClN6O3 — CID 156848698

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

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 (PubChem CID 156848698) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 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.

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
• PubChem CID: 156848698
• Molecular Formula: C31H33ClN6O3
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.23
• 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
• SMILES: Cc1cc2c(=O)c(C=O)cn(-c3ccc(N4CC(N(C)C)C4)nc3)c2cc1N1CCCC1COc1ncccc1Cl
• InChI: InChI=1S/C31H33ClN6O3/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/h4,7-10,12-15,18,23-24H,5-6,11,16-17,19H2,1-3H3
• InChIKey: MLNCNEFSFAVHBK-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 83.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 156848698) 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.

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?

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 is 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?

The InChIKey is MLNCNEFSFAVHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3/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/h4,7-10,12-15,18,23-24H,5-6,11,16-17,19H2,1-3H3.

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?

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 has a molecular weight of 573.10 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 156848698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).