carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H34N2O5 — CID 158952820

IUPACcarbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(C)CCc2cc(CN3CCC4(CC3)CN(c3ccccc3)C(=O)O4)cc(C3CC3)c2O1.O=C=O
InChIInChI=1S/C28H34N2O3.CO2/c1-27(2)11-10-22-16-20(17-24(21-8-9-21)25(22)32-27)18-29-14-12-28(13-15-29)19-30(26(31)33-28)23-6-4-3-5-7-23;2-1-3/h3-7,16-17,21H,8-15,18-19H2,1-2H3;
InChIKeyJLQJQNMIVVHYHY-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.08
Rot. Bonds4

About carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 158952820) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Namecarbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID158952820
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Namecarbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(C)CCc2cc(CN3CCC4(CC3)CN(c3ccccc3)C(=O)O4)cc(C3CC3)c2O1.O=C=O
InChIInChI=1S/C28H34N2O3.CO2/c1-27(2)11-10-22-16-20(17-24(21-8-9-21)25(22)32-27)18-29-14-12-28(13-15-29)19-30(26(31)33-28)23-6-4-3-5-7-23;2-1-3/h3-7,16-17,21H,8-15,18-19H2,1-2H3;
InChIKeyJLQJQNMIVVHYHY-UHFFFAOYSA-N
XLogP5.08
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765321
carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159226256
carbon dioxide;3-phenyl-8-[[5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 157396763
(5S)-7-[1-[(4-fluorophenyl)methyl]piperidine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125022527
carbon dioxide;8-[[2-(2-chloro-4-fluorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 158477519
carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159659658
carbon dioxide;3-phenyl-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 161391606
9-[[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one;carbon dioxide
CID 157225919
4-[8-[(3-bromo-4-chlorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765402
2-oxo-3-phenyl-1-oxa-3-azaspiro[4.5]decane-8-carboxamide
CID 152760313
4-[8-[(5-chloro-4-ethoxy-8-hydroxynaphthalen-2-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 123768552
8-benzyl-3-ethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;1-benzyl-4-hydroxypiperidine-4-carbonitrile
CID 91558624

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 158952820) is carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(C)CCc2cc(CN3CCC4(CC3)CN(c3ccccc3)C(=O)O4)cc(C3CC3)c2O1.O=C=O.
What is the InChIKey of carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is JLQJQNMIVVHYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3.CO2/c1-27(2)11-10-22-16-20(17-24(21-8-9-21)25(22)32-27)18-29-14-12-28(13-15-29)19-30(26(31)33-28)23-6-4-3-5-7-23;2-1-3/h3-7,16-17,21H,8-15,18-19H2,1-2H3;.
What are the key properties of carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 490.60 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;8-[(8-cyclopropyl-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158952820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).