N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide

C20H29N3O4 — CID 130476043

IUPACN'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
SMILESCC(C)(C)CNC(=O)C(=O)NCCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)11-22-19(26)18(25)21-7-6-12-4-5-14-13(8-12)17-9-15(23-14)16(24)10-27-17/h4-5,8,15-17,23-24H,6-7,9-11H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChIKeyWCJRCRONJPSMOL-BBWFWOEESA-N
MW375.47 g/mol
LogP1.12
Rot. Bonds4

About N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide

N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide (PubChem CID 130476043) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
PubChem CID130476043
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide
SMILESCC(C)(C)CNC(=O)C(=O)NCCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1
InChIInChI=1S/C20H29N3O4/c1-20(2,3)11-22-19(26)18(25)21-7-6-12-4-5-14-13(8-12)17-9-15(23-14)16(24)10-27-17/h4-5,8,15-17,23-24H,6-7,9-11H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChIKeyWCJRCRONJPSMOL-BBWFWOEESA-N
XLogP1.12
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide with MolForge

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Related Compounds

ethyl 3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]propanoate
CID 131974821
[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methylcarbamic acid
CID 130476076
N-[2-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 130476064
N-[2-[(1R,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]-2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 131977907
tert-butyl 4-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]butanoate
CID 158538540
(1S,9S,10S)-4-(2-aminoethyl)-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 130476057
3-[(1R,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 130476271
1-[[(1S,9R,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 140812338
tert-butyl N-[2-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]ethyl]carbamate
CID 131977989
2-oxo-N-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]propanamide
CID 115175903
1-(2,2-dimethylpropyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 110754997
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942

Frequently Asked Questions

What is the IUPAC name of N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide?
The IUPAC name of N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide (CID 130476043) is N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide?
The canonical SMILES for N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide is CC(C)(C)CNC(=O)C(=O)NCCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1.
What is the InChIKey of N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide?
The InChIKey is WCJRCRONJPSMOL-BBWFWOEESA-N. The full InChI is InChI=1S/C20H29N3O4/c1-20(2,3)11-22-19(26)18(25)21-7-6-12-4-5-14-13(8-12)17-9-15(23-14)16(24)10-27-17/h4-5,8,15-17,23-24H,6-7,9-11H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1.
What are the key properties of N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide?
N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide has a molecular weight of 375.47 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-dimethylpropyl)-N-[2-[(1S,9S,10S)-10-hydroxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]ethyl]oxamide is sourced from PubChem (CID 130476043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).