(1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide

C32H39ClN6O3 — CID 176597066

About (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide

(1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 176597066) has the molecular formula C32H39ClN6O3 and a molecular weight of 591.16 g/mol. Its IUPAC name is (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

• Compound Name: (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide
• PubChem CID: 176597066
• Molecular Formula: C32H39ClN6O3
• Molecular Weight: 591.16 g/mol
• Exact Mass: 590.28
• IUPAC Name: (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide
• SMILES: CON(C)C(=O)C1[C@H]2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]12
• InChI: InChI=1S/C32H39ClN6O3/c1-36-14-6-9-21(36)19-42-32-34-26-18-38(27-11-5-8-20-7-4-10-25(33)28(20)27)15-13-23(26)30(35-32)39-16-12-22-24(17-39)29(22)31(40)37(2)41-3/h4-5,7-8,10-11,21-22,24,29H,6,9,12-19H2,1-3H3/t21-,22-,24+,29?/m0/s1
• InChIKey: PQFYLDOSLBQIDB-PFJLQZMGSA-N
• XLogP: 4.41
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.16
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide?

The IUPAC name of (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide (CID 176597066) is (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide.

What is the SMILES notation for (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide?

The canonical SMILES for (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide is CON(C)C(=O)C1[C@H]2CCN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]12.

What is the InChIKey of (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide?

The InChIKey is PQFYLDOSLBQIDB-PFJLQZMGSA-N. The full InChI is InChI=1S/C32H39ClN6O3/c1-36-14-6-9-21(36)19-42-32-34-26-18-38(27-11-5-8-20-7-4-10-25(33)28(20)27)15-13-23(26)30(35-32)39-16-12-22-24(17-39)29(22)31(40)37(2)41-3/h4-5,7-8,10-11,21-22,24,29H,6,9,12-19H2,1-3H3/t21-,22-,24+,29?/m0/s1.

What are the key properties of (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide?

(1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 591.16 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-N-methoxy-N-methyl-3-azabicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 176597066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).