[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone

C32H37ClN2O3 — CID 70872873

IUPAC[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC(c2ccc(Cl)cc2)O3)ccc1OC(C)C
InChIInChI=1S/C32H37ClN2O3/c1-23(2)37-29-14-11-27(19-24(29)3)31(36)35-17-15-32(16-18-35)22-34(20-25-7-5-4-6-8-25)21-30(38-32)26-9-12-28(33)13-10-26/h4-14,19,23,30H,15-18,20-22H2,1-3H3
InChIKeyUZXHTFDGVJFSOX-UHFFFAOYSA-N
MW533.11 g/mol
LogP6.68
Rot. Bonds6

About [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone

[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (PubChem CID 70872873) has the molecular formula C32H37ClN2O3 and a molecular weight of 533.11 g/mol. Its IUPAC name is [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
PubChem CID70872873
Molecular FormulaC32H37ClN2O3
Molecular Weight533.11 g/mol
Exact Mass532.25
IUPAC Name[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC(c2ccc(Cl)cc2)O3)ccc1OC(C)C
InChIInChI=1S/C32H37ClN2O3/c1-23(2)37-29-14-11-27(19-24(29)3)31(36)35-17-15-32(16-18-35)22-34(20-25-7-5-4-6-8-25)21-30(38-32)26-9-12-28(33)13-10-26/h4-14,19,23,30H,15-18,20-22H2,1-3H3
InChIKeyUZXHTFDGVJFSOX-UHFFFAOYSA-N
XLogP6.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
CID 158525654
(4-benzyl-2-ethenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 86672478
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052
[4-(2,2-difluoroethyl)-2-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methanone
CID 89088387
[2-(2-chlorophenyl)-4-(2,2-difluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
CID 88924212
(3-chloro-4-propan-2-yloxyphenyl)-[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66546242
[2-(methoxymethyl)-4-(3-methoxypropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906365
(3-methyl-4-propan-2-yloxyphenyl)-[2-(5-methyl-1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 66548535
[4-(2,2-difluoropropyl)-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906456
[4-(2,2-difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-fluoro-4-propan-2-yloxyphenyl)methanone
CID 66546241
[2-(methoxymethyl)-4-(3-methoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906285
(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 70906276

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (CID 70872873) is [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is Cc1cc(C(=O)N2CCC3(CC2)CN(Cc2ccccc2)CC(c2ccc(Cl)cc2)O3)ccc1OC(C)C.
What is the InChIKey of [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The InChIKey is UZXHTFDGVJFSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O3/c1-23(2)37-29-14-11-27(19-24(29)3)31(36)35-17-15-32(16-18-35)22-34(20-25-7-5-4-6-8-25)21-30(38-32)26-9-12-28(33)13-10-26/h4-14,19,23,30H,15-18,20-22H2,1-3H3.
What are the key properties of [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone has a molecular weight of 533.11 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 70872873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).