1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

C31H35ClN6O2 — CID 176597113

About 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one

1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (PubChem CID 176597113) has the molecular formula C31H35ClN6O2 and a molecular weight of 559.11 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
• PubChem CID: 176597113
• Molecular Formula: C31H35ClN6O2
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H]2CN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]21
• InChI: InChI=1S/C31H35ClN6O2/c1-3-28(39)38-16-21-15-37(18-27(21)38)30-23-12-14-36(26-11-5-8-20-7-4-10-24(32)29(20)26)17-25(23)33-31(34-30)40-19-22-9-6-13-35(22)2/h3-5,7-8,10-11,21-22,27H,1,6,9,12-19H2,2H3/t21-,22+,27-/m1/s1
• InChIKey: BVZQULURIFTQFG-UMTXDNHDSA-N
• XLogP: 4.15
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one (CID 176597113) is 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]21.

What is the InChIKey of 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

The InChIKey is BVZQULURIFTQFG-UMTXDNHDSA-N. The full InChI is InChI=1S/C31H35ClN6O2/c1-3-28(39)38-16-21-15-37(18-27(21)38)30-23-12-14-36(26-11-5-8-20-7-4-10-24(32)29(20)26)17-25(23)33-31(34-30)40-19-22-9-6-13-35(22)2/h3-5,7-8,10-11,21-22,27H,1,6,9,12-19H2,2H3/t21-,22+,27-/m1/s1.

What are the key properties of 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one?

1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one has a molecular weight of 559.11 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 176597113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).