2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile

C31H36ClN7O — CID 163223088

About 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile

2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile (PubChem CID 163223088) has the molecular formula C31H36ClN7O and a molecular weight of 558.13 g/mol. Its IUPAC name is 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile
• PubChem CID: 163223088
• Molecular Formula: C31H36ClN7O
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4C[C@@H](CC#N)[C@@H](C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C31H36ClN7O/c1-37-13-4-7-23(37)19-40-31-35-27-18-38(28-9-3-6-20-5-2-8-25(32)29(20)28)14-11-24(27)30(36-31)39-16-22-15-21(10-12-33)26(17-39)34-22/h2-3,5-6,8-9,21-23,26,34H,4,7,10-11,13-19H2,1H3/t21-,22-,23+,26-/m1/s1
• InChIKey: PYMKSSGLRWIISY-KWNHSTDBSA-N
• XLogP: 4.40
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile?

The IUPAC name of 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile (CID 163223088) is 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile.

What is the SMILES notation for 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile?

The canonical SMILES for 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4C[C@@H](CC#N)[C@@H](C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile?

The InChIKey is PYMKSSGLRWIISY-KWNHSTDBSA-N. The full InChI is InChI=1S/C31H36ClN7O/c1-37-13-4-7-23(37)19-40-31-35-27-18-38(28-9-3-6-20-5-2-8-25(32)29(20)28)14-11-24(27)30(36-31)39-16-22-15-21(10-12-33)26(17-39)34-22/h2-3,5-6,8-9,21-23,26,34H,4,7,10-11,13-19H2,1H3/t21-,22-,23+,26-/m1/s1.

What are the key properties of 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile?

2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile has a molecular weight of 558.13 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S,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]-3,8-diazabicyclo[3.2.1]octan-6-yl]acetonitrile is sourced from PubChem (CID 163223088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).