(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

C30H32N6O2 — CID 170548552

IUPAC(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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)CC[C@H]3C[C@@H]43)[C@H]2CO)C1
InChIInChI=1S/C30H32N6O2/c1-4-24(38)35-15-30(16-35)9-10-36(23(30)14-37)29-22(12-31)26(20-8-7-18-11-21(18)27(20)33-29)25-17(2)5-6-19-13-32-34(3)28(19)25/h4-6,13,18,21,23,37H,1,7-11,14-16H2,2-3H3/t18-,21+,23-/m0/s1
InChIKeyXGOJUBGOEZRDRD-ZEYPLWLESA-N
MW508.63 g/mol
LogP3.45
Rot. Bonds4

About (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

(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 (PubChem CID 170548552) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170548552
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name(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
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)CC[C@H]3C[C@@H]43)[C@H]2CO)C1
InChIInChI=1S/C30H32N6O2/c1-4-24(38)35-15-30(16-35)9-10-36(23(30)14-37)29-22(12-31)26(20-8-7-18-11-21(18)27(20)33-29)25-17(2)5-6-19-13-32-34(3)28(19)25/h4-6,13,18,21,23,37H,1,7-11,14-16H2,2-3H3/t18-,21+,23-/m0/s1
InChIKeyXGOJUBGOEZRDRD-ZEYPLWLESA-N
XLogP3.45
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
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
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)-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-(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
6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[h]quinoline-5-carbonitrile
CID 170925715
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
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
7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5R)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile;7-methoxy-4-(5-methyl-1H-indazol-4-yl)-2-[(5S)-5-methyl-2-prop-2-enoyl-2,6-diazaspiro[3.4]octan-6-yl]quinoline-3-carbonitrile
CID 174192005
(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
1-[7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 146642232

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6cnn(C)c56)c3C#N)CC[C@H]3C[C@@H]43)[C@H]2CO)C1.
What is the InChIKey of (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?
The InChIKey is XGOJUBGOEZRDRD-ZEYPLWLESA-N. The full InChI is InChI=1S/C30H32N6O2/c1-4-24(38)35-15-30(16-35)9-10-36(23(30)14-37)29-22(12-31)26(20-8-7-18-11-21(18)27(20)33-29)25-17(2)5-6-19-13-32-34(3)28(19)25/h4-6,13,18,21,23,37H,1,7-11,14-16H2,2-3H3/t18-,21+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.63 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170548552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).