N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide

C29H34Cl2N6O5 — CID 139456458

About N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide (PubChem CID 139456458) has the molecular formula C29H34Cl2N6O5 and a molecular weight of 617.53 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide
• PubChem CID: 139456458
• Molecular Formula: C29H34Cl2N6O5
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide
• SMILES: COc1cc(OC)c(Cl)c(-c2nc(N3CC4(CCOCC4)C3)c3cc(N[C@@H]4COCC[C@@H]4NC(C)=O)ncc3n2)c1Cl
• InChI: InChI=1S/C29H34Cl2N6O5/c1-16(38)33-18-4-7-42-13-20(18)34-23-10-17-19(12-32-23)35-27(24-25(30)21(39-2)11-22(40-3)26(24)31)36-28(17)37-14-29(15-37)5-8-41-9-6-29/h10-12,18,20H,4-9,13-15H2,1-3H3,(H,32,34)(H,33,38)/t18-,20+/m0/s1
• InChIKey: ZOVLPFFXURWSPR-AZUAARDMSA-N
• XLogP: 4.34
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide?

The IUPAC name of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide (CID 139456458) is N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide.

What is the SMILES notation for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide?

The canonical SMILES for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide is COc1cc(OC)c(Cl)c(-c2nc(N3CC4(CCOCC4)C3)c3cc(N[C@@H]4COCC[C@@H]4NC(C)=O)ncc3n2)c1Cl.

What is the InChIKey of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide?

The InChIKey is ZOVLPFFXURWSPR-AZUAARDMSA-N. The full InChI is InChI=1S/C29H34Cl2N6O5/c1-16(38)33-18-4-7-42-13-20(18)34-23-10-17-19(12-32-23)35-27(24-25(30)21(39-2)11-22(40-3)26(24)31)36-28(17)37-14-29(15-37)5-8-41-9-6-29/h10-12,18,20H,4-9,13-15H2,1-3H3,(H,32,34)(H,33,38)/t18-,20+/m0/s1.

What are the key properties of N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide?

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide has a molecular weight of 617.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]acetamide is sourced from PubChem (CID 139456458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).