1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H32ClN3O3 — CID 167037458

IUPAC1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(Cl)c5C)c3C)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H32ClN3O3/c1-6-23(33)31-14-27(15-31)7-8-30(13-27)25-17(3)24(19-9-18(32)10-21(28)16(19)2)20-12-34-26(4,5)11-22(20)29-25/h6,9-10,32H,1,7-8,11-15H2,2-5H3
InChIKeyFSUVQWABYIEDAW-UHFFFAOYSA-N
MW482.02 g/mol
LogP4.80
Rot. Bonds3

About 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037458) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037458
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(Cl)c5C)c3C)COC(C)(C)C4)C2)C1
InChIInChI=1S/C27H32ClN3O3/c1-6-23(33)31-14-27(15-31)7-8-30(13-27)25-17(3)24(19-9-18(32)10-21(28)16(19)2)20-12-34-26(4,5)11-22(20)29-25/h6,9-10,32H,1,7-8,11-15H2,2-5H3
InChIKeyFSUVQWABYIEDAW-UHFFFAOYSA-N
XLogP4.80
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037458) is 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc(Cl)c5C)c3C)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is FSUVQWABYIEDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-6-23(33)31-14-27(15-31)7-8-30(13-27)25-17(3)24(19-9-18(32)10-21(28)16(19)2)20-12-34-26(4,5)11-22(20)29-25/h6,9-10,32H,1,7-8,11-15H2,2-5H3.
What are the key properties of 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 482.02 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(3-chloro-5-hydroxy-2-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).