1-[7-[4-(2-chloro-5-hydroxyphenyl)-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

C26H30ClN3O3 — CID 167037897

IUPAC1-[7-[4-(2-chloro-5-hydroxyphenyl)-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)ccc5Cl)c3C)COC(C)(C)C4)C2)C1
InChIInChI=1S/C26H30ClN3O3/c1-5-22(32)30-14-26(15-30)8-9-29(13-26)24-16(2)23(18-10-17(31)6-7-20(18)27)19-12-33-25(3,4)11-21(19)28-24/h5-7,10,31H,1,8-9,11-15H2,2-4H3
InChIKeyJZHBEMURCSFUAX-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.49
Rot. Bonds3

About 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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-(2-chloro-5-hydroxyphenyl)-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 167037897) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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-(2-chloro-5-hydroxyphenyl)-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 CID167037897
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name1-[7-[4-(2-chloro-5-hydroxyphenyl)-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)ccc5Cl)c3C)COC(C)(C)C4)C2)C1
InChIInChI=1S/C26H30ClN3O3/c1-5-22(32)30-14-26(15-30)8-9-29(13-26)24-16(2)23(18-10-17(31)6-7-20(18)27)19-12-33-25(3,4)11-21(19)28-24/h5-7,10,31H,1,8-9,11-15H2,2-4H3
InChIKeyJZHBEMURCSFUAX-UHFFFAOYSA-N
XLogP4.49
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.49
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-(2-chloro-5-hydroxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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-(2-chloro-5-hydroxyphenyl)-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 167037897) is 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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-(2-chloro-5-hydroxyphenyl)-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-(2-chloro-5-hydroxyphenyl)-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)ccc5Cl)c3C)COC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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 JZHBEMURCSFUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-5-22(32)30-14-26(15-30)8-9-29(13-26)24-16(2)23(18-10-17(31)6-7-20(18)27)19-12-33-25(3,4)11-21(19)28-24/h5-7,10,31H,1,8-9,11-15H2,2-4H3.
What are the key properties of 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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-(2-chloro-5-hydroxyphenyl)-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 468.00 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(2-chloro-5-hydroxyphenyl)-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 167037897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).