4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C34H41N5O — CID 71244715

About 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 71244715) has the molecular formula C34H41N5O and a molecular weight of 535.74 g/mol. Its IUPAC name is 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 71244715
• Molecular Formula: C34H41N5O
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.33
• IUPAC Name: 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: COC1C[C@H]2CC[C@@H](C1)N2c1nc(-c2cccc3[nH]cc(C)c23)nc2c1CN(c1cc(C(C)C)ccc1C)CC2
• InChI: InChI=1S/C34H41N5O/c1-20(2)23-10-9-21(3)31(15-23)38-14-13-29-28(19-38)34(39-24-11-12-25(39)17-26(16-24)40-5)37-33(36-29)27-7-6-8-30-32(27)22(4)18-35-30/h6-10,15,18,20,24-26,35H,11-14,16-17,19H2,1-5H3/t24-,25+,26?
• InChIKey: JHRGEEBAHFJPLS-IQCGEYIDSA-N
• XLogP: 7.07
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 71244715) is 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COC1C[C@H]2CC[C@@H](C1)N2c1nc(-c2cccc3[nH]cc(C)c23)nc2c1CN(c1cc(C(C)C)ccc1C)CC2.

What is the InChIKey of 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is JHRGEEBAHFJPLS-IQCGEYIDSA-N. The full InChI is InChI=1S/C34H41N5O/c1-20(2)23-10-9-21(3)31(15-23)38-14-13-29-28(19-38)34(39-24-11-12-25(39)17-26(16-24)40-5)37-33(36-29)27-7-6-8-30-32(27)22(4)18-35-30/h6-10,15,18,20,24-26,35H,11-14,16-17,19H2,1-5H3/t24-,25+,26?.

What are the key properties of 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 535.74 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methyl-1H-indol-4-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 71244715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).