7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C29H31N5O2 — CID 167037021

IUPAC7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6ccn(C)c56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H31N5O2/c1-5-24(35)34-17-29(18-34)10-12-33(16-29)27-21(14-30)25(22-15-36-28(2,3)13-23(22)31-27)20-8-6-7-19-9-11-32(4)26(19)20/h5-9,11H,1,10,12-13,15-18H2,2-4H3
InChIKeyVXKGIGWSSOBFEH-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.19
Rot. Bonds3

About 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037021) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037021
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6ccn(C)c56)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C29H31N5O2/c1-5-24(35)34-17-29(18-34)10-12-33(16-29)27-21(14-30)25(22-15-36-28(2,3)13-23(22)31-27)20-8-6-7-19-9-11-32(4)26(19)20/h5-9,11H,1,10,12-13,15-18H2,2-4H3
InChIKeyVXKGIGWSSOBFEH-UHFFFAOYSA-N
XLogP4.19
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

US20240059703, Example 13-95
CID 167037691
US20240059703, Example 13-47
CID 167037055
US20240059703, Example 13-99
CID 167037101
US20240059703, Example 14-101
CID 167037302
US20240059703, Example 13-147
CID 167037441
US20240059703, Example 12-3
CID 167037464
US20240059703, Example 13-149
CID 167037498
US20240059703, Example 29-1
CID 167037508
US20240059703, Example 14-83
CID 170925771
US20240059703, Example 30-1
CID 170925850
US20240059703, Example 13-157
CID 170925906
6-[(3R)-4-(2-indol-1-ylacetyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-8-propan-2-yl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 129166713

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037021) is 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cccc6ccn(C)c56)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is VXKGIGWSSOBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-5-24(35)34-17-29(18-34)10-12-33(16-29)27-21(14-30)25(22-15-36-28(2,3)13-23(22)31-27)20-8-6-7-19-9-11-32(4)26(19)20/h5-9,11H,1,10,12-13,15-18H2,2-4H3.
What are the key properties of 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(1-methylindol-7-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167037021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).