[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen

C27H38N2O4 — CID 158525654

IUPAC[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(CCO)CC(c2ccccc2)O3)ccc1OC(C)C.[H][H]
InChIInChI=1S/C27H36N2O4.H2/c1-20(2)32-24-10-9-23(17-21(24)3)26(31)29-13-11-27(12-14-29)19-28(15-16-30)18-25(33-27)22-7-5-4-6-8-22;/h4-10,17,20,25,30H,11-16,18-19H2,1-3H3;1H
InChIKeyHMTFWSHOVCCQFG-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.07
Rot. Bonds6

About [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen

[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen (PubChem CID 158525654) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
PubChem CID158525654
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen
SMILESCc1cc(C(=O)N2CCC3(CC2)CN(CCO)CC(c2ccccc2)O3)ccc1OC(C)C.[H][H]
InChIInChI=1S/C27H36N2O4.H2/c1-20(2)32-24-10-9-23(17-21(24)3)26(31)29-13-11-27(12-14-29)19-28(15-16-30)18-25(33-27)22-7-5-4-6-8-22;/h4-10,17,20,25,30H,11-16,18-19H2,1-3H3;1H
InChIKeyHMTFWSHOVCCQFG-UHFFFAOYSA-N
XLogP4.07
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-benzyl-2-(4-chlorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70872873
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052
[2-(methoxymethyl)-4-(3-methoxypropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906365
(4-benzyl-2-ethenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 86672478
[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
(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-(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
(4-ethylsulfonyl-3-methylphenyl)-[2-phenyl-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 70906276
(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-methoxyphenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 70906285

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
The IUPAC name of [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) is [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen.
What is the SMILES notation for [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
The canonical SMILES for [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen is Cc1cc(C(=O)N2CCC3(CC2)CN(CCO)CC(c2ccccc2)O3)ccc1OC(C)C.[H][H].
What is the InChIKey of [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
The InChIKey is HMTFWSHOVCCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4.H2/c1-20(2)32-24-10-9-23(17-21(24)3)26(31)29-13-11-27(12-14-29)19-28(15-16-30)18-25(33-27)22-7-5-4-6-8-22;/h4-10,17,20,25,30H,11-16,18-19H2,1-3H3;1H.
What are the key properties of [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen?
[4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen has a molecular weight of 454.61 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone;molecular hydrogen is sourced from PubChem (CID 158525654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).