(3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide

C28H33N7O5 — CID 98219811

About (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide

(3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide (PubChem CID 98219811) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide
• PubChem CID: 98219811
• Molecular Formula: C28H33N7O5
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.25
• IUPAC Name: (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide
• SMILES: COc1cc(-c2cc(NC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)on2)cc(OC)c1OC
• InChI: InChI=1S/C28H33N7O5/c1-37-20-12-18(13-21(38-2)25(20)39-3)19-14-23(40-33-19)32-28(36)17-8-7-10-34(15-17)26-24-27(30-16-29-26)35-11-6-4-5-9-22(35)31-24/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,36)/t17-/m0/s1
• InChIKey: JEAHRHPALRGVGM-KRWDZBQOSA-N
• XLogP: 4.09
• TPSA: 129.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide (CID 98219811) is (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide is COc1cc(-c2cc(NC(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)on2)cc(OC)c1OC.

What is the InChIKey of (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide?

The InChIKey is JEAHRHPALRGVGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-37-20-12-18(13-21(38-2)25(20)39-3)19-14-23(40-33-19)32-28(36)17-8-7-10-34(15-17)26-24-27(30-16-29-26)35-11-6-4-5-9-22(35)31-24/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,36)/t17-/m0/s1.

What are the key properties of (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide?

(3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 98219811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).