tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C29H38ClN3O4 — CID 170548447

IUPACtert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1cc(O)cc(-c2c(C)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2COC(C)(C)C3)c1Cl
InChIInChI=1S/C29H38ClN3O4/c1-17-10-19(34)11-20(24(17)30)23-18(2)25(31-22-12-28(6,7)36-13-21(22)23)32-9-8-29(14-32)15-33(16-29)26(35)37-27(3,4)5/h10-11,34H,8-9,12-16H2,1-7H3
InChIKeyFIXFOABKWZARMF-UHFFFAOYSA-N
MW528.09 g/mol
LogP6.02
Rot. Bonds2

About tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548447) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170548447
Molecular FormulaC29H38ClN3O4
Molecular Weight528.09 g/mol
Exact Mass527.26
IUPAC Nametert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1cc(O)cc(-c2c(C)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2COC(C)(C)C3)c1Cl
InChIInChI=1S/C29H38ClN3O4/c1-17-10-19(34)11-20(24(17)30)23-18(2)25(31-22-12-28(6,7)36-13-21(22)23)32-9-8-29(14-32)15-33(16-29)26(35)37-27(3,4)5/h10-11,34H,8-9,12-16H2,1-7H3
InChIKeyFIXFOABKWZARMF-UHFFFAOYSA-N
XLogP6.02
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.09
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548447) is tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1cc(O)cc(-c2c(C)c(N3CCC4(CN(C(=O)OC(C)(C)C)C4)C3)nc3c2COC(C)(C)C3)c1Cl.
What is the InChIKey of tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is FIXFOABKWZARMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-17-10-19(34)11-20(24(17)30)23-18(2)25(31-22-12-28(6,7)36-13-21(22)23)32-9-8-29(14-32)15-33(16-29)26(35)37-27(3,4)5/h10-11,34H,8-9,12-16H2,1-7H3.
What are the key properties of tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 528.09 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(2-chloro-5-hydroxy-3-methylphenyl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).