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

C26H27ClN4O2 — CID 167037080

IUPAC4-(2-chlorophenyl)-7,7-dimethyl-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(-c5ccccc5Cl)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C26H27ClN4O2/c1-4-22(32)31-15-26(16-31)9-10-30(14-26)24-18(12-28)23(17-7-5-6-8-20(17)27)19-13-33-25(2,3)11-21(19)29-24/h4-8H,1,9-11,13-16H2,2-3H3
InChIKeyAMMKJQOYDUTLSV-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.35
Rot. Bonds3

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

4-(2-chlorophenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 167037080) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-7,7-dimethyl-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 Name4-(2-chlorophenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID167037080
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name4-(2-chlorophenyl)-7,7-dimethyl-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(-c5ccccc5Cl)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C26H27ClN4O2/c1-4-22(32)31-15-26(16-31)9-10-30(14-26)24-18(12-28)23(17-7-5-6-8-20(17)27)19-13-33-25(2,3)11-21(19)29-24/h4-8H,1,9-11,13-16H2,2-3H3
InChIKeyAMMKJQOYDUTLSV-UHFFFAOYSA-N
XLogP4.35
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)-7,7-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-7,7-dimethyl-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 4-(2-chlorophenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 167037080) is 4-(2-chlorophenyl)-7,7-dimethyl-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 4-(2-chlorophenyl)-7,7-dimethyl-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 4-(2-chlorophenyl)-7,7-dimethyl-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(-c5ccccc5Cl)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of 4-(2-chlorophenyl)-7,7-dimethyl-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 AMMKJQOYDUTLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-4-22(32)31-15-26(16-31)9-10-30(14-26)24-18(12-28)23(17-7-5-6-8-20(17)27)19-13-33-25(2,3)11-21(19)29-24/h4-8H,1,9-11,13-16H2,2-3H3.
What are the key properties of 4-(2-chlorophenyl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
4-(2-chlorophenyl)-7,7-dimethyl-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 462.98 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-7,7-dimethyl-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 167037080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).