2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile

C35H33Cl2N5O2 — CID 169323436

About 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile

2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile (PubChem CID 169323436) has the molecular formula C35H33Cl2N5O2 and a molecular weight of 626.59 g/mol. Its IUPAC name is 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile
• PubChem CID: 169323436
• Molecular Formula: C35H33Cl2N5O2
• Molecular Weight: 626.59 g/mol
• Exact Mass: 625.20
• IUPAC Name: 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(CC#N)c(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4cccc(Cl)c34)c(Cl)cc12
• InChI: InChI=1S/C35H33Cl2N5O2/c1-3-32(43)41-16-13-30-31(41)19-42(30)34-24(12-14-38)35(44-20-22-9-6-15-40(22)2)39-29-18-25(28(37)17-26(29)34)23-10-4-7-21-8-5-11-27(36)33(21)23/h3-5,7-8,10-11,17-18,22,30-31H,1,6,9,12-13,15-16,19-20H2,2H3/t22-,30+,31+/m0/s1
• InChIKey: RTRJJTFPEVGHEM-PWUXPHIYSA-N
• XLogP: 6.88
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

The IUPAC name of 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile (CID 169323436) is 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile.

What is the SMILES notation for 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

The canonical SMILES for 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(CC#N)c(OC[C@@H]2CCCN2C)nc2cc(-c3cccc4cccc(Cl)c34)c(Cl)cc12.

What is the InChIKey of 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

The InChIKey is RTRJJTFPEVGHEM-PWUXPHIYSA-N. The full InChI is InChI=1S/C35H33Cl2N5O2/c1-3-32(43)41-16-13-30-31(41)19-42(30)34-24(12-14-38)35(44-20-22-9-6-15-40(22)2)39-29-18-25(28(37)17-26(29)34)23-10-4-7-21-8-5-11-27(36)33(21)23/h3-5,7-8,10-11,17-18,22,30-31H,1,6,9,12-13,15-16,19-20H2,2H3/t22-,30+,31+/m0/s1.

What are the key properties of 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile has a molecular weight of 626.59 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile is sourced from PubChem (CID 169323436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).