methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate

C35H35N5O2 — CID 140791892

About methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate

methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate (PubChem CID 140791892) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate
• PubChem CID: 140791892
• Molecular Formula: C35H35N5O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.28
• IUPAC Name: methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCC5(CCN(c6ccc(C(=O)OC)cn6)CC5)CC4)cnc23)cc1
• InChI: InChI=1S/C35H35N5O2/c1-36-27-11-8-24(9-12-27)28-4-3-5-29-32(25-6-7-25)30(23-38-33(28)29)39-18-14-35(15-19-39)16-20-40(21-17-35)31-13-10-26(22-37-31)34(41)42-2/h3-5,8-13,22-23,25H,6-7,14-21H2,2H3
• InChIKey: DAKVAZPMDGNMML-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 62.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate (CID 140791892) is methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(C4CC4)c(N4CCC5(CCN(c6ccc(C(=O)OC)cn6)CC5)CC4)cnc23)cc1.

What is the InChIKey of methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate?

The InChIKey is DAKVAZPMDGNMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2/c1-36-27-11-8-24(9-12-27)28-4-3-5-29-32(25-6-7-25)30(23-38-33(28)29)39-18-14-35(15-19-39)16-20-40(21-17-35)31-13-10-26(22-37-31)34(41)42-2/h3-5,8-13,22-23,25H,6-7,14-21H2,2H3.

What are the key properties of methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate?

methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-3,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxylate is sourced from PubChem (CID 140791892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).