(2E)-2-[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-ylidene]acetonitrile

C31H34ClN7O — CID 174149478

About (2E)-2-[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-ylidene]acetonitrile

(2E)-2-[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-ylidene]acetonitrile (PubChem CID 174149478) has the molecular formula C31H34ClN7O and a molecular weight of 556.11 g/mol. Its IUPAC name is (2E)-2-[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-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[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-ylidene]acetonitrile
• PubChem CID: 174149478
• Molecular Formula: C31H34ClN7O
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.25
• IUPAC Name: (2E)-2-[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-ylidene]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CC4C/C(=C\C#N)C(C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C31H34ClN7O/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/h2-3,5-6,8-10,22-23,26,34H,4,7,11,13-19H2,1H3/b21-10+/t22?,23-,26?/m0/s1
• InChIKey: LOVTVSJJSSGMQX-BTGQXRQLSA-N
• XLogP: 4.32
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[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-ylidene]acetonitrile?

The IUPAC name of (2E)-2-[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-ylidene]acetonitrile (CID 174149478) is (2E)-2-[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-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-[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-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-[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-ylidene]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CC4C/C(=C\C#N)C(C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of (2E)-2-[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-ylidene]acetonitrile?

The InChIKey is LOVTVSJJSSGMQX-BTGQXRQLSA-N. The full InChI is InChI=1S/C31H34ClN7O/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/h2-3,5-6,8-10,22-23,26,34H,4,7,11,13-19H2,1H3/b21-10+/t22?,23-,26?/m0/s1.

What are the key properties of (2E)-2-[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-ylidene]acetonitrile?

(2E)-2-[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-ylidene]acetonitrile has a molecular weight of 556.11 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[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-ylidene]acetonitrile is sourced from PubChem (CID 174149478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).