(3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C27H30ClN3O4 — CID 58442779

IUPAC(3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)C[C@@H](c2ccc(OCc4ccc(Cl)cc4)cc2)CO3)c1C
InChIInChI=1S/C27H30ClN3O4/c1-18-19(2)30-35-25(18)29-26(32)31-13-11-27(12-14-31)15-22(17-34-27)21-5-9-24(10-6-21)33-16-20-3-7-23(28)8-4-20/h3-10,22H,11-17H2,1-2H3,(H,29,32)/t22-/m1/s1
InChIKeyDPPFPVCEJCHJEM-JOCHJYFZSA-N
MW496.01 g/mol
LogP6.09
Rot. Bonds5

About (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

(3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 58442779) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID58442779
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name(3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCc1noc(NC(=O)N2CCC3(CC2)C[C@@H](c2ccc(OCc4ccc(Cl)cc4)cc2)CO3)c1C
InChIInChI=1S/C27H30ClN3O4/c1-18-19(2)30-35-25(18)29-26(32)31-13-11-27(12-14-31)15-22(17-34-27)21-5-9-24(10-6-21)33-16-20-3-7-23(28)8-4-20/h3-10,22H,11-17H2,1-2H3,(H,29,32)/t22-/m1/s1
InChIKeyDPPFPVCEJCHJEM-JOCHJYFZSA-N
XLogP6.09
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide with MolForge

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Related Compounds

(3S)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 58442790
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46207523
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46207887
3-(3,4-dichlorophenyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46209336
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[(4-fluorophenyl)methoxy]phenyl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 46188236
N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 143999044
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-(3-ethylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
CID 46187694
2-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-7-azaspiro[3.5]nonane-7-carboxamide
CID 46187865
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69321852
(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 70889908
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-methylpiperidine-1-carboxamide
CID 115672491
4-[(3,4-dimethyl-1,2-oxazol-5-yl)carbamoyl]piperazine-1-carboxylic acid
CID 68780628

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 58442779) is (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is Cc1noc(NC(=O)N2CCC3(CC2)C[C@@H](c2ccc(OCc4ccc(Cl)cc4)cc2)CO3)c1C.
What is the InChIKey of (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is DPPFPVCEJCHJEM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-18-19(2)30-35-25(18)29-26(32)31-13-11-27(12-14-31)15-22(17-34-27)21-5-9-24(10-6-21)33-16-20-3-7-23(28)8-4-20/h3-10,22H,11-17H2,1-2H3,(H,29,32)/t22-/m1/s1.
What are the key properties of (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?
(3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 58442779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).