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

C30H39F3N6O — CID 171362941

IUPAC7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/C(F)(F)F)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H39F3N6O/c1-18-4-5-22-21(14-35-37-22)25(18)26-19-6-8-28(2,3)12-23(19)36-27(20(26)13-34)38-11-10-29(15-38)16-39(17-29)24(40)7-9-30(31,32)33/h7,9,18,21-22,25,35,37H,4-6,8,10-12,14-17H2,1-3H3/b9-7+
InChIKeyBZXUKHCMJLQDFC-VQHVLOKHSA-N
MW556.68 g/mol
LogP4.23
Rot. Bonds3

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

7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 171362941) has the molecular formula C30H39F3N6O and a molecular weight of 556.68 g/mol. Its IUPAC name is 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID171362941
Molecular FormulaC30H39F3N6O
Molecular Weight556.68 g/mol
Exact Mass556.31
IUPAC Name7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/C(F)(F)F)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H39F3N6O/c1-18-4-5-22-21(14-35-37-22)25(18)26-19-6-8-28(2,3)12-23(19)36-27(20(26)13-34)38-11-10-29(15-38)16-39(17-29)24(40)7-9-30(31,32)33/h7,9,18,21-22,25,35,37H,4-6,8,10-12,14-17H2,1-3H3/b9-7+
InChIKeyBZXUKHCMJLQDFC-VQHVLOKHSA-N
XLogP4.23
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 171362941) is 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile is CC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/C(F)(F)F)C3)C2)nc2c1CCC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is BZXUKHCMJLQDFC-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H39F3N6O/c1-18-4-5-22-21(14-35-37-22)25(18)26-19-6-8-28(2,3)12-23(19)36-27(20(26)13-34)38-11-10-29(15-38)16-39(17-29)24(40)7-9-30(31,32)33/h7,9,18,21-22,25,35,37H,4-6,8,10-12,14-17H2,1-3H3/b9-7+.
What are the key properties of 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile?
7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 556.68 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-[2-[(E)-4,4,4-trifluorobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 171362941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).