7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

C29H32N6O — CID 167037228

IUPAC7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C29H32N6O/c1-5-24(36)35-16-29(17-35)10-11-34(15-29)27-20(13-30)26(19-8-9-28(3,4)12-23(19)32-27)25-18(2)6-7-22-21(25)14-31-33-22/h5-7,14H,1,8-12,15-17H2,2-4H3,(H,31,33)
InChIKeyVEBWLJQNRYXRTK-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.54
Rot. Bonds3

About 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 167037228) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID167037228
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C29H32N6O/c1-5-24(36)35-16-29(17-35)10-11-34(15-29)27-20(13-30)26(19-8-9-28(3,4)12-23(19)32-27)25-18(2)6-7-22-21(25)14-31-33-22/h5-7,14H,1,8-12,15-17H2,2-4H3,(H,31,33)
InChIKeyVEBWLJQNRYXRTK-UHFFFAOYSA-N
XLogP4.54
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile with MolForge

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Related Compounds

1-[1-(4-Cyanophenyl)-5-ethylpyrazol-4-ylcarbonyl]-2,3-dihydro-8-(4-methylpiperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 9957274
1-[1-(4-Cyanophenyl)-5-ethylpyrazol4-ylcarbonyl]-2,3-dihydro-8-(piperazin-1-yl)pyrrolo[3,2-g]isoquinoline
CID 44404253
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388519
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388599
1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388605
N-[7-(1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410849
N-[7-(5-methyl-1H-indazol-4-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57411442
4-[5-Ethyl-4-[8-(4-ethylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinoline-1-carbonyl]pyrazol-1-yl]benzonitrile
CID 44404258
4-[5-Ethyl-4-[8-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinoline-1-carbonyl]pyrazol-1-yl]benzonitrile
CID 44404260
4-[4-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2,3-dihydropyrrolo[3,2-g]isoquinoline-1-carbonyl]-5-ethylpyrazol-1-yl]benzonitrile
CID 44404264
2-[4-[3-ethyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 162645088
2-methyl-2-[4-[3-methyl-8-(5-methyl-1H-pyrazol-4-yl)-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 162651777

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 167037228) is 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C#N)CCC(C)(C)C4)C2)C1.
What is the InChIKey of 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is VEBWLJQNRYXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-5-24(36)35-16-29(17-35)10-11-34(15-29)27-20(13-30)26(19-8-9-28(3,4)12-23(19)32-27)25-18(2)6-7-22-21(25)14-31-33-22/h5-7,14H,1,8-12,15-17H2,2-4H3,(H,31,33).
What are the key properties of 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 480.62 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 167037228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).