6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile

C35H34Cl2N6O2 — CID 171413623

IUPAC6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile
SMILES[C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3C=C(c4cccc5cccc(Cl)c45)C(Cl)=CC23)CCN1C(=O)C=C
InChIInChI=1S/C35H34Cl2N6O2/c1-4-32(44)43-15-14-42(20-24(43)19-39-2)34-27-16-30(37)26(25-11-5-8-22-9-6-12-29(36)33(22)25)17-31(27)40-35(28(34)18-38)45-21-23-10-7-13-41(23)3/h4-6,8-9,11-12,16-17,23-24,27,31H,1,7,10,13-15,19-21H2,3H3/t23-,24-,27?,31?/m0/s1
InChIKeyTVXDLUPOFKXUTG-MVJQRXSHSA-N
MW641.60 g/mol
LogP5.92
Rot. Bonds6

About 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile

6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile (PubChem CID 171413623) has the molecular formula C35H34Cl2N6O2 and a molecular weight of 641.60 g/mol. Its IUPAC name is 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile
PubChem CID171413623
Molecular FormulaC35H34Cl2N6O2
Molecular Weight641.60 g/mol
Exact Mass640.21
IUPAC Name6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile
SMILES[C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3C=C(c4cccc5cccc(Cl)c45)C(Cl)=CC23)CCN1C(=O)C=C
InChIInChI=1S/C35H34Cl2N6O2/c1-4-32(44)43-15-14-42(20-24(43)19-39-2)34-27-16-30(37)26(25-11-5-8-22-9-6-12-29(36)33(22)25)17-31(27)40-35(28(34)18-38)45-21-23-10-7-13-41(23)3/h4-6,8-9,11-12,16-17,23-24,27,31H,1,7,10,13-15,19-21H2,3H3/t23-,24-,27?,31?/m0/s1
InChIKeyTVXDLUPOFKXUTG-MVJQRXSHSA-N
XLogP5.92
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydroquinoline-3-carbonitrile
CID 171412653
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
CID 171412819
1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413643
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydroquinoline-3-carbonitrile
CID 171412655
1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 167317852
1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413164
6-chloro-4-[(3R)-3-(isocyanomethyl)-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 171412976
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170310655
1-[(2R)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412677
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412276
1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-6-hydroxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413322
1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413863

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile (CID 171413623) is 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile is [C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3C=C(c4cccc5cccc(Cl)c45)C(Cl)=CC23)CCN1C(=O)C=C.
What is the InChIKey of 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile?
The InChIKey is TVXDLUPOFKXUTG-MVJQRXSHSA-N. The full InChI is InChI=1S/C35H34Cl2N6O2/c1-4-32(44)43-15-14-42(20-24(43)19-39-2)34-27-16-30(37)26(25-11-5-8-22-9-6-12-29(36)33(22)25)17-31(27)40-35(28(34)18-38)45-21-23-10-7-13-41(23)3/h4-6,8-9,11-12,16-17,23-24,27,31H,1,7,10,13-15,19-21H2,3H3/t23-,24-,27?,31?/m0/s1.
What are the key properties of 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile?
6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile has a molecular weight of 641.60 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 171413623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).