(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

C29H30N6O — CID 167037290

IUPAC(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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)[C@@H]3CC[C@H]4C3)C2)C1
InChIInChI=1S/C29H30N6O/c1-4-22(36)35-15-29(16-35)9-10-34(14-29)28-21(12-30)25(24-18-7-8-19(11-18)26(24)32-28)23-17(2)5-6-20-13-31-33(3)27(20)23/h4-6,13,18-19H,1,7-11,14-16H2,2-3H3/t18-,19+/m1/s1
InChIKeyMMVMTMRRANLFRM-MOPGFXCFSA-N
MW478.60 g/mol
LogP4.40
Rot. Bonds3

About (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

(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 (PubChem CID 167037290) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167037290
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name(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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)[C@@H]3CC[C@H]4C3)C2)C1
InChIInChI=1S/C29H30N6O/c1-4-22(36)35-15-29(16-35)9-10-34(14-29)28-21(12-30)25(24-18-7-8-19(11-18)26(24)32-28)23-17(2)5-6-20-13-31-33(3)27(20)23/h4-6,13,18-19H,1,7-11,14-16H2,2-3H3/t18-,19+/m1/s1
InChIKeyMMVMTMRRANLFRM-MOPGFXCFSA-N
XLogP4.40
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
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
(1aS,7bR)-4-(1,6-dimethylindazol-7-yl)-6-[(5R)-5-(hydroxymethyl)-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
CID 170548552
(1R,8S)-4-[2-(1-hydroxyprop-2-enyl)-2,7-diazaspiro[3.4]octan-7-yl]-6-(5-methyl-1H-indazol-4-yl)-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037505
4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330645
1-[7-[4-(1,6-dimethylindazol-7-yl)-3-methyl-7-[(3S)-1-methylpiperidin-3-yl]-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 174191969
(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
6-(2-chloro-5-hydroxyphenyl)-10-propan-2-yl-4-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-3,10-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-5-carbonitrile
CID 167037153
(7R)-7-(2-methylpyrazol-3-yl)-4-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 170925789

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)[C@@H]3CC[C@H]4C3)C2)C1.
What is the InChIKey of (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?
The InChIKey is MMVMTMRRANLFRM-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H30N6O/c1-4-22(36)35-15-29(16-35)9-10-34(14-29)28-21(12-30)25(24-18-7-8-19(11-18)26(24)32-28)23-17(2)5-6-20-13-31-33(3)27(20)23/h4-6,13,18-19H,1,7-11,14-16H2,2-3H3/t18-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.60 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167037290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).