2-[2-[(E)-3-(dimethylamino)prop-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

C31H45N7O — CID 171362937

IUPAC2-[2-[(E)-3-(dimethylamino)prop-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
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/N(C)C)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C31H45N7O/c1-20-6-7-24-23(16-33-35-24)27(20)28-21-8-10-30(2,3)14-25(21)34-29(22(28)15-32)37-13-11-31(17-37)18-38(19-31)26(39)9-12-36(4)5/h9,12,20,23-24,27,33,35H,6-8,10-11,13-14,16-19H2,1-5H3/b12-9+
InChIKeyLXMYODVUXYXCOB-FMIVXFBMSA-N
MW531.75 g/mol
LogP3.19
Rot. Bonds4

About 2-[2-[(E)-3-(dimethylamino)prop-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-(dimethylamino)prop-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 171362937) has the molecular formula C31H45N7O and a molecular weight of 531.75 g/mol. Its IUPAC name is 2-[2-[(E)-3-(dimethylamino)prop-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-(dimethylamino)prop-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 CID171362937
Molecular FormulaC31H45N7O
Molecular Weight531.75 g/mol
Exact Mass531.37
IUPAC Name2-[2-[(E)-3-(dimethylamino)prop-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
SMILESCC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/N(C)C)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C31H45N7O/c1-20-6-7-24-23(16-33-35-24)27(20)28-21-8-10-30(2,3)14-25(21)34-29(22(28)15-32)37-13-11-31(17-37)18-38(19-31)26(39)9-12-36(4)5/h9,12,20,23-24,27,33,35H,6-8,10-11,13-14,16-19H2,1-5H3/b12-9+
InChIKeyLXMYODVUXYXCOB-FMIVXFBMSA-N
XLogP3.19
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.75
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-3-(dimethylamino)prop-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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Related Compounds

US20240059703, Example 1-13
CID 171362915
US20240059703, Example 1-14
CID 171362916
US20240059703, Example 1-39
CID 171362924
US20240059703, Example 1-43
CID 171362927
US20240059703, Example 1-44
CID 171362928
US20240059703, Example 1-46
CID 171362932
US20240059703, Example 1-49
CID 171362933
US20240059703, Example 1-51
CID 171362935
US20240059703, Example 13-6
CID 171362940
US20240059703, Example 13-7
CID 171362941
US20240059703, Example 13-8
CID 171362942
US20240059703, Example 13-10
CID 171362944

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-(dimethylamino)prop-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-(dimethylamino)prop-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 171362937) is 2-[2-[(E)-3-(dimethylamino)prop-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-(dimethylamino)prop-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-(dimethylamino)prop-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 CC1CCC2NNCC2C1c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/N(C)C)C3)C2)nc2c1CCC(C)(C)C2.
What is the InChIKey of 2-[2-[(E)-3-(dimethylamino)prop-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 LXMYODVUXYXCOB-FMIVXFBMSA-N. The full InChI is InChI=1S/C31H45N7O/c1-20-6-7-24-23(16-33-35-24)27(20)28-21-8-10-30(2,3)14-25(21)34-29(22(28)15-32)37-13-11-31(17-37)18-38(19-31)26(39)9-12-36(4)5/h9,12,20,23-24,27,33,35H,6-8,10-11,13-14,16-19H2,1-5H3/b12-9+.
What are the key properties of 2-[2-[(E)-3-(dimethylamino)prop-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-(dimethylamino)prop-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 531.75 g/mol, XLogP of 3.19, 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-(dimethylamino)prop-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 171362937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).