6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile

C35H37ClN6O2 — CID 167140598

About 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile

6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile (PubChem CID 167140598) has the molecular formula C35H37ClN6O2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile
• PubChem CID: 167140598
• Molecular Formula: C35H37ClN6O2
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.27
• IUPAC Name: 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCC5)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C35H37ClN6O2/c1-3-33(43)42-17-16-41(21-24(42)13-14-37)34-29-18-31(36)28(27-12-6-9-23-8-4-5-11-26(23)27)19-32(29)39-35(30(34)20-38)44-22-25-10-7-15-40(25)2/h3,6,9,12,18-19,24-25H,1,4-5,7-8,10-11,13,15-17,21-22H2,2H3/t24-,25-/m0/s1
• InChIKey: UYVUKWKTQLHHRS-DQEYMECFSA-N
• XLogP: 5.90
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	5.90
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 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile (CID 167140598) is 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4CCCC5)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

The InChIKey is UYVUKWKTQLHHRS-DQEYMECFSA-N. The full InChI is InChI=1S/C35H37ClN6O2/c1-3-33(43)42-17-16-41(21-24(42)13-14-37)34-29-18-31(36)28(27-12-6-9-23-8-4-5-11-26(23)27)19-32(29)39-35(30(34)20-38)44-22-25-10-7-15-40(25)2/h3,6,9,12,18-19,24-25H,1,4-5,7-8,10-11,13,15-17,21-22H2,2H3/t24-,25-/m0/s1.

What are the key properties of 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile?

6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile has a molecular weight of 609.17 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 167140598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).