(4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C29H38ClN3O3 — CID 155993891

About (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

(4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 155993891) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• PubChem CID: 155993891
• Molecular Formula: C29H38ClN3O3
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.26
• IUPAC Name: (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• SMILES: CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C(=O)N1
• InChI: InChI=1S/C29H38ClN3O3/c1-21(2)18-24-20-36-26-10-6-5-9-22(26)8-4-3-7-13-29(28(35)32-24)14-16-33(17-15-29)27(34)25-12-11-23(30)19-31-25/h5-6,9-12,19,21,24H,3-4,7-8,13-18,20H2,1-2H3,(H,32,35)/t24-/m0/s1
• InChIKey: QSLDIEYSOJIESZ-DEOSSOPVSA-N
• XLogP: 5.68
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The IUPAC name of (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 155993891) is (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The canonical SMILES for (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(Cl)cn3)CC2)C(=O)N1.

What is the InChIKey of (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The InChIKey is QSLDIEYSOJIESZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-21(2)18-24-20-36-26-10-6-5-9-22(26)8-4-3-7-13-29(28(35)32-24)14-16-33(17-15-29)27(34)25-12-11-23(30)19-31-25/h5-6,9-12,19,21,24H,3-4,7-8,13-18,20H2,1-2H3,(H,32,35)/t24-/m0/s1.

What are the key properties of (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

(4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 512.09 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-(5-chloropyridine-2-carbonyl)-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 155993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).