(1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene

C26H31ClN4O — CID 129113823

About (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene

(1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene (PubChem CID 129113823) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene.

Molecular Properties

• Compound Name: (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene
• PubChem CID: 129113823
• Molecular Formula: C26H31ClN4O
• Molecular Weight: 451.01 g/mol
• Exact Mass: 450.22
• IUPAC Name: (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene
• SMILES: CO[C@@H]1C[C@@H]2C3C=C3[C@H](C1)N2c1nc(Cl)nc2c1CN(c1cc(C(C)C)ccc1C)CC2
• InChI: InChI=1S/C26H31ClN4O/c1-14(2)16-6-5-15(3)22(9-16)30-8-7-21-20(13-30)25(29-26(27)28-21)31-23-10-17(32-4)11-24(31)19-12-18(19)23/h5-6,9,12,14,17-18,23-24H,7-8,10-11,13H2,1-4H3/t17-,18?,23-,24+/m1/s1
• InChIKey: WEGIYSIZSFGFRO-VHHYSWJFSA-N
• XLogP: 5.05
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.01
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene?

The IUPAC name of (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene (CID 129113823) is (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene.

What is the SMILES notation for (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene?

The canonical SMILES for (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene is CO[C@@H]1C[C@@H]2C3C=C3[C@H](C1)N2c1nc(Cl)nc2c1CN(c1cc(C(C)C)ccc1C)CC2.

What is the InChIKey of (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene?

The InChIKey is WEGIYSIZSFGFRO-VHHYSWJFSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-14(2)16-6-5-15(3)22(9-16)30-8-7-21-20(13-30)25(29-26(27)28-21)31-23-10-17(32-4)11-24(31)19-12-18(19)23/h5-6,9,12,14,17-18,23-24H,7-8,10-11,13H2,1-4H3/t17-,18?,23-,24+/m1/s1.

What are the key properties of (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene?

(1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene has a molecular weight of 451.01 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R)-9-[2-chloro-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-7-methoxy-9-azatricyclo[3.3.1.02,4]non-2-ene is sourced from PubChem (CID 129113823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).