4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile

C29H38N6O — CID 171362945

IUPAC4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(C5C(C)CCC6NNCC65)c3C#N)CC3(CC4)CC3)C2)C1
InChIInChI=1S/C29H38N6O/c1-3-24(36)35-16-29(17-35)10-11-34(15-29)27-20(13-30)26(19-12-28(8-9-28)7-6-22(19)32-27)25-18(2)4-5-23-21(25)14-31-33-23/h3,18,21,23,25,31,33H,1,4-12,14-17H2,2H3
InChIKeyPSSPWEBSVFSLDH-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.05
Rot. Bonds3

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

4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile (PubChem CID 171362945) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile
PubChem CID171362945
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(C5C(C)CCC6NNCC65)c3C#N)CC3(CC4)CC3)C2)C1
InChIInChI=1S/C29H38N6O/c1-3-24(36)35-16-29(17-35)10-11-34(15-29)27-20(13-30)26(19-12-28(8-9-28)7-6-22(19)32-27)25-18(2)4-5-23-21(25)14-31-33-23/h3,18,21,23,25,31,33H,1,4-12,14-17H2,2H3
InChIKeyPSSPWEBSVFSLDH-UHFFFAOYSA-N
XLogP3.05
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile?
The IUPAC name of 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile (CID 171362945) is 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile.
What is the SMILES notation for 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile?
The canonical SMILES for 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(C5C(C)CCC6NNCC65)c3C#N)CC3(CC4)CC3)C2)C1.
What is the InChIKey of 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile?
The InChIKey is PSSPWEBSVFSLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-3-24(36)35-16-29(17-35)10-11-34(15-29)27-20(13-30)26(19-12-28(8-9-28)7-6-22(19)32-27)25-18(2)4-5-23-21(25)14-31-33-23/h3,18,21,23,25,31,33H,1,4-12,14-17H2,2H3.
What are the key properties of 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile?
4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile has a molecular weight of 486.66 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)spiro[7,8-dihydro-5H-quinoline-6,1'-cyclopropane]-3-carbonitrile is sourced from PubChem (CID 171362945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).