(1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide

C18H33N3O3 — CID 110201251

IUPAC(1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide
SMILESCOCCCNC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H33N3O3/c1-24-14-8-12-20-18(23)21-13-7-3-2-6-11-19-17(22)15-9-4-5-10-16(15)21/h15-16H,2-14H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
InChIKeyLGSFQCQGCVMTDD-CVEARBPZSA-N
MW339.48 g/mol
LogP2.28
Rot. Bonds4

About (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide

(1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide (PubChem CID 110201251) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide.

Molecular Properties

Compound Name(1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide
PubChem CID110201251
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Name(1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide
SMILESCOCCCNC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C18H33N3O3/c1-24-14-8-12-20-18(23)21-13-7-3-2-6-11-19-17(22)15-9-4-5-10-16(15)21/h15-16H,2-14H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
InChIKeyLGSFQCQGCVMTDD-CVEARBPZSA-N
XLogP2.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-ethoxypropylcarbamothioyl)piperidin-4-yl]cyclohexanecarboxamide
CID 3218563
Rel-(9AR,13AS)-1-isobutyryltetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
CID 110201226
9-Oxo-N-propyl-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201248
Rel-(8AR,12AS)-N-ethyl-8-oxododecahydro-1,7-benzodiazecine-1(2H)-carboxamide
CID 110201305
(9AR,12AS)-N~1~-Cyclohexyl-8-methyl-9-oxododecahydrocyclopenta[B][1,5]diazacycloundecine-1(2H)-carboxamide
CID 110199418
N-(3-Methoxypropyl)-8-methyl-9-oxo-tetradecahydrocyclopenta[B]1,5-diazacycloundecane-1-carboxamide
CID 110199422
(1S,11R)-2-(3-methylbutanoyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201195
Rel-(9AR,13AS)-1-(3-methoxypropanoyl)tetradecahydro-9H-1,8-benzodiazacycloundecin-9-one
CID 110201207
N-Cyclohexyl-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201242
N-Ethyl-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201245
9-Oxo-N-(propan-2-YL)-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201247
N-(2-Methylpropyl)-9-oxo-tetradecahydro-1H-1,8-benzodiazacycloundecane-1-carboxamide
CID 110201256

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide?
The IUPAC name of (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide (CID 110201251) is (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide.
What is the SMILES notation for (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide?
The canonical SMILES for (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide is COCCCNC(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide?
The InChIKey is LGSFQCQGCVMTDD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-24-14-8-12-20-18(23)21-13-7-3-2-6-11-19-17(22)15-9-4-5-10-16(15)21/h15-16H,2-14H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide?
(1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-N-(3-methoxypropyl)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carboxamide is sourced from PubChem (CID 110201251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).