2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile

C29H28N6O — CID 167037710

IUPAC2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)c(C)cc5cnn(C)c45)c3C#N)C2)C1
InChIInChI=1S/C29H28N6O/c1-5-24(36)35-16-29(17-35)10-11-34(15-29)28-22(13-30)26(21-8-6-7-9-23(21)32-28)25-19(3)18(2)12-20-14-31-33(4)27(20)25/h5-9,12,14H,1,10-11,15-17H2,2-4H3
InChIKeyWOUPDWVJFJVBNY-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.50
Rot. Bonds3

About 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile

2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile (PubChem CID 167037710) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile
PubChem CID167037710
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)c(C)cc5cnn(C)c45)c3C#N)C2)C1
InChIInChI=1S/C29H28N6O/c1-5-24(36)35-16-29(17-35)10-11-34(15-29)28-22(13-30)26(21-8-6-7-9-23(21)32-28)25-19(3)18(2)12-20-14-31-33(4)27(20)25/h5-9,12,14H,1,10-11,15-17H2,2-4H3
InChIKeyWOUPDWVJFJVBNY-UHFFFAOYSA-N
XLogP4.50
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,8R)-6-(1,6-dimethylindazol-7-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037290
4-(1,6-dimethylindazol-7-yl)-7-methyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 167037728
3-(1,6-dimethylindazol-7-yl)-2-phenylmethoxy-5-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyridine-4-carbonitrile
CID 158084415
4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile
CID 161461183
4-(1,6-dimethylindazol-7-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330656
4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
CID 174191978
4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330532
4-(2-fluoro-5-hydroxyphenyl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 167037423
N-[4-[3-cyano-6,6-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,7-dihydrocyclopenta[b]pyridin-4-yl]naphthalen-2-yl]methanesulfonamide
CID 167037552
(2R,4S)-10-(5-methyl-1H-indazol-4-yl)-8-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-7-azatricyclo[4.4.0.02,4]deca-1(6),7,9-triene-9-carbonitrile
CID 170548516
4-(2-fluorophenyl)-7-(1-methylimidazol-2-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 167037594
(1R,9R)-6-(4-fluoro-3-hydroxyphenyl)-10,10-dimethyl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene-5-carbonitrile
CID 170925775

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile (CID 167037710) is 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4ccccc4c(-c4c(C)c(C)cc5cnn(C)c45)c3C#N)C2)C1.
What is the InChIKey of 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile?
The InChIKey is WOUPDWVJFJVBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-5-24(36)35-16-29(17-35)10-11-34(15-29)28-22(13-30)26(21-8-6-7-9-23(21)32-28)25-19(3)18(2)12-20-14-31-33(4)27(20)25/h5-9,12,14H,1,10-11,15-17H2,2-4H3.
What are the key properties of 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile?
2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(1,5,6-trimethylindazol-7-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 167037710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).