(1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide

C18H27N3O2 — CID 155915103

IUPAC(1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1
InChIInChI=1S/C18H27N3O2/c1-13(2)15-4-6-16(7-5-15)19-18(22)21-9-14-8-20(3)17(10-21)12-23-11-14/h4-7,13-14,17H,8-12H2,1-3H3,(H,19,22)/t14-,17+/m1/s1
InChIKeyOHNBCOJHVNEBPH-PBHICJAKSA-N
MW317.43 g/mol
LogP2.60
Rot. Bonds2

About (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide

(1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide (PubChem CID 155915103) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide.

Molecular Properties

Compound Name(1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
PubChem CID155915103
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1
InChIInChI=1S/C18H27N3O2/c1-13(2)15-4-6-16(7-5-15)19-18(22)21-9-14-8-20(3)17(10-21)12-23-11-14/h4-7,13-14,17H,8-12H2,1-3H3,(H,19,22)/t14-,17+/m1/s1
InChIKeyOHNBCOJHVNEBPH-PBHICJAKSA-N
XLogP2.60
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 111430995
(1S,5S)-N-(4-fluorophenyl)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-9-carboxamide
CID 155916622
3-methyl-2-oxo-N-(4-propan-2-ylphenyl)imidazolidine-1-carboxamide
CID 117061181
N-(4-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3789678
N-[4-[1-(ethylamino)ethyl]phenyl]-3,4-dimethylpyrrolidine-1-carboxamide
CID 79179400
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
(1S,5S)-6-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 118770858
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
N-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140487
2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135095067
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The IUPAC name of (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide (CID 155915103) is (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide.
What is the SMILES notation for (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The canonical SMILES for (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide is CC(C)c1ccc(NC(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1.
What is the InChIKey of (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
The InChIKey is OHNBCOJHVNEBPH-PBHICJAKSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)15-4-6-16(7-5-15)19-18(22)21-9-14-8-20(3)17(10-21)12-23-11-14/h4-7,13-14,17H,8-12H2,1-3H3,(H,19,22)/t14-,17+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide?
(1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-N-(4-propan-2-ylphenyl)-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carboxamide is sourced from PubChem (CID 155915103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).