carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H28ClN3O4 — CID 159226256

IUPACcarbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(Cl)c2c1c(CN1CCC3(CC1)CN(c1ccccc1)C(=O)O3)cn2C1CC1.O=C=O
InChIInChI=1S/C26H28ClN3O2.CO2/c1-18-7-10-22(27)24-23(18)19(16-29(24)21-8-9-21)15-28-13-11-26(12-14-28)17-30(25(31)32-26)20-5-3-2-4-6-20;2-1-3/h2-7,10,16,21H,8-9,11-15,17H2,1H3;
InChIKeyKSIAJCZYEVAFNA-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.35
Rot. Bonds4

About carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 159226256) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Namecarbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID159226256
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Namecarbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1ccc(Cl)c2c1c(CN1CCC3(CC1)CN(c1ccccc1)C(=O)O3)cn2C1CC1.O=C=O
InChIInChI=1S/C26H28ClN3O2.CO2/c1-18-7-10-22(27)24-23(18)19(16-29(24)21-8-9-21)15-28-13-11-26(12-14-28)17-30(25(31)32-26)20-5-3-2-4-6-20;2-1-3/h2-7,10,16,21H,8-9,11-15,17H2,1H3;
InChIKeyKSIAJCZYEVAFNA-UHFFFAOYSA-N
XLogP5.35
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[8-[[1-cyclopropyl-4-(4-fluorophenyl)indol-3-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765114
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-[(7-chloro-1-propan-2-ylindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765066
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
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
8-[(7-chloro-1-cyclopropyl-4-methyl-1λ3-benziodol-3-yl)methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 88586505
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
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
4-[8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766062
9-[(2-chlorophenyl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986013
carbon dioxide;8-[[5-ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-3-(3-methylphenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 159772779

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 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) is carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1ccc(Cl)c2c1c(CN1CCC3(CC1)CN(c1ccccc1)C(=O)O3)cn2C1CC1.O=C=O.
What is the InChIKey of carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KSIAJCZYEVAFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2.CO2/c1-18-7-10-22(27)24-23(18)19(16-29(24)21-8-9-21)15-28-13-11-26(12-14-28)17-30(25(31)32-26)20-5-3-2-4-6-20;2-1-3/h2-7,10,16,21H,8-9,11-15,17H2,1H3;.
What are the key properties of carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 493.99 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;8-[(7-chloro-1-cyclopropyl-4-methylindol-3-yl)methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159226256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).