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

C30H42N6O2 — CID 171362939

IUPAC2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCO/C=C/C(=O)N1CC2(CCN(c3nc4c(c(C5C(C)CCC6NNCC65)c3C#N)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C30H42N6O2/c1-19-5-6-23-22(15-32-34-23)26(19)27-20-7-9-29(2,3)13-24(20)33-28(21(27)14-31)35-11-10-30(16-35)17-36(18-30)25(37)8-12-38-4/h8,12,19,22-23,26,32,34H,5-7,9-11,13,15-18H2,1-4H3/b12-8+
InChIKeyOHBWWHHRQDDDCW-XYOKQWHBSA-N
MW518.71 g/mol
LogP3.27
Rot. Bonds4

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

2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 171362939) has the molecular formula C30H42N6O2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID171362939
Molecular FormulaC30H42N6O2
Molecular Weight518.71 g/mol
Exact Mass518.34
IUPAC Name2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCO/C=C/C(=O)N1CC2(CCN(c3nc4c(c(C5C(C)CCC6NNCC65)c3C#N)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C30H42N6O2/c1-19-5-6-23-22(15-32-34-23)26(19)27-20-7-9-29(2,3)13-24(20)33-28(21(27)14-31)35-11-10-30(16-35)17-36(18-30)25(37)8-12-38-4/h8,12,19,22-23,26,32,34H,5-7,9-11,13,15-18H2,1-4H3/b12-8+
InChIKeyOHBWWHHRQDDDCW-XYOKQWHBSA-N
XLogP3.27
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.71
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 171362939) is 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is CO/C=C/C(=O)N1CC2(CCN(c3nc4c(c(C5C(C)CCC6NNCC65)c3C#N)CCC(C)(C)C4)C2)C1.
What is the InChIKey of 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is OHBWWHHRQDDDCW-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H42N6O2/c1-19-5-6-23-22(15-32-34-23)26(19)27-20-7-9-29(2,3)13-24(20)33-28(21(27)14-31)35-11-10-30(16-35)17-36(18-30)25(37)8-12-38-4/h8,12,19,22-23,26,32,34H,5-7,9-11,13,15-18H2,1-4H3/b12-8+.
What are the key properties of 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 518.71 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-methoxyprop-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 171362939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).