2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C29H37F3N6O2 — CID 171362944

IUPAC2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CO)C3)C2)nc2c1CCC(C(F)(F)F)C2
InChIInChI=1S/C29H37F3N6O2/c1-17-4-7-22-21(13-34-36-22)25(17)26-19-6-5-18(29(30,31)32)11-23(19)35-27(20(26)12-33)37-9-8-28(14-37)15-38(16-28)24(40)3-2-10-39/h2-3,17-18,21-22,25,34,36,39H,4-11,13-16H2,1H3/b3-2+
InChIKeyNWPVGDOCCBPVAA-NSCUHMNNSA-N
MW558.65 g/mol
LogP2.81
Rot. Bonds4

About 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 171362944) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID171362944
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC Name2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CO)C3)C2)nc2c1CCC(C(F)(F)F)C2
InChIInChI=1S/C29H37F3N6O2/c1-17-4-7-22-21(13-34-36-22)25(17)26-19-6-5-18(29(30,31)32)11-23(19)35-27(20(26)12-33)37-9-8-28(14-37)15-38(16-28)24(40)3-2-10-39/h2-3,17-18,21-22,25,34,36,39H,4-11,13-16H2,1H3/b3-2+
InChIKeyNWPVGDOCCBPVAA-NSCUHMNNSA-N
XLogP2.81
TPSA104.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 171362944) is 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CO)C3)C2)nc2c1CCC(C(F)(F)F)C2.
What is the InChIKey of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NWPVGDOCCBPVAA-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-17-4-7-22-21(13-34-36-22)25(17)26-19-6-5-18(29(30,31)32)11-23(19)35-27(20(26)12-33)37-9-8-28(14-37)15-38(16-28)24(40)3-2-10-39/h2-3,17-18,21-22,25,34,36,39H,4-11,13-16H2,1H3/b3-2+.
What are the key properties of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 558.65 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-7-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 171362944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).