(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide

C19H26N2O4 — CID 118785001

IUPAC(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C19H26N2O4/c22-18(20-10-14-4-2-1-3-5-14)21-11-15-12-25-9-7-19(15,23)16-13-24-8-6-17(16)21/h1-5,15-17,23H,6-13H2,(H,20,22)/t15-,16+,17-,19-/m0/s1
InChIKeyGZISIMNDMMAHRK-ZMMAXQRCSA-N
MW346.43 g/mol
LogP1.38
Rot. Bonds2

About (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide

(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide (PubChem CID 118785001) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
PubChem CID118785001
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21
InChIInChI=1S/C19H26N2O4/c22-18(20-10-14-4-2-1-3-5-14)21-11-15-12-25-9-7-19(15,23)16-13-24-8-6-17(16)21/h1-5,15-17,23H,6-13H2,(H,20,22)/t15-,16+,17-,19-/m0/s1
InChIKeyGZISIMNDMMAHRK-ZMMAXQRCSA-N
XLogP1.38
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,7S,10S)-1-hydroxy-N-(2-phenylethyl)-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118768897
2-(2-chlorophenyl)-1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]ethanone
CID 118782338
(1S,2S,7S,10S)-N-(4-ethoxyphenyl)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide
CID 118782805
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(2-methylphenyl)sulfanylethanone
CID 118776999
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 119066691
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 118767641
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 118763939
(3,5-dimethylimidazol-4-yl)-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]methanone
CID 118769125
N-[(1-methylpyrrol-3-yl)methyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrano[4,3-b]pyrrole-1-carboxamide
CID 126840576
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 118769767
[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 118792952
1-[(1S,2S,7S,10S)-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-8-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 119071166

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The IUPAC name of (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide (CID 118785001) is (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide.
What is the SMILES notation for (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The canonical SMILES for (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide is O=C(NCc1ccccc1)N1C[C@H]2COCC[C@@]2(O)[C@@H]2COCC[C@@H]21.
What is the InChIKey of (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
The InChIKey is GZISIMNDMMAHRK-ZMMAXQRCSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-18(20-10-14-4-2-1-3-5-14)21-11-15-12-25-9-7-19(15,23)16-13-24-8-6-17(16)21/h1-5,15-17,23H,6-13H2,(H,20,22)/t15-,16+,17-,19-/m0/s1.
What are the key properties of (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide?
(1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10S)-N-benzyl-1-hydroxy-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecane-8-carboxamide is sourced from PubChem (CID 118785001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).