(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

C29H34N4O3 — CID 133078244

About (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one

(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (PubChem CID 133078244) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

Molecular Properties

• Compound Name: (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• PubChem CID: 133078244
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
• SMILES: CN1CCCCCCN(C(=O)c2ccnc(N)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O
• InChI: InChI=1S/C29H34N4O3/c1-32-17-9-2-3-10-18-33(28(34)23-15-16-31-27(30)20-23)24(19-22-11-5-4-6-12-22)21-36-26-14-8-7-13-25(26)29(32)35/h4-8,11-16,20,24H,2-3,9-10,17-19,21H2,1H3,(H2,30,31)/t24-/m0/s1
• InChIKey: OQPGDYZXDWTPQX-DEOSSOPVSA-N
• XLogP: 4.44
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The IUPAC name of (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one (CID 133078244) is (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one.

What is the SMILES notation for (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The canonical SMILES for (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is CN1CCCCCCN(C(=O)c2ccnc(N)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O.

What is the InChIKey of (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

The InChIKey is OQPGDYZXDWTPQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-32-17-9-2-3-10-18-33(28(34)23-15-16-31-27(30)20-23)24(19-22-11-5-4-6-12-22)21-36-26-14-8-7-13-25(26)29(32)35/h4-8,11-16,20,24H,2-3,9-10,17-19,21H2,1H3,(H2,30,31)/t24-/m0/s1.

What are the key properties of (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one?

(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one has a molecular weight of 486.62 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one is sourced from PubChem (CID 133078244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).