(1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

C18H22ClN3O3 — CID 133132012

IUPAC(1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESNCCN1C[C@@]23CC[C@@H](O2)[C@@H](C(=O)NCc2ccc(Cl)cc2)[C@H]3C1=O
InChIInChI=1S/C18H22ClN3O3/c19-12-3-1-11(2-4-12)9-21-16(23)14-13-5-6-18(25-13)10-22(8-7-20)17(24)15(14)18/h1-4,13-15H,5-10,20H2,(H,21,23)/t13-,14-,15+,18-/m1/s1
InChIKeyCNFNHNCQOOMBKM-ZXFNITATSA-N
MW363.85 g/mol
LogP0.92
Rot. Bonds5

About (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

(1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (PubChem CID 133132012) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
PubChem CID133132012
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESNCCN1C[C@@]23CC[C@@H](O2)[C@@H](C(=O)NCc2ccc(Cl)cc2)[C@H]3C1=O
InChIInChI=1S/C18H22ClN3O3/c19-12-3-1-11(2-4-12)9-21-16(23)14-13-5-6-18(25-13)10-22(8-7-20)17(24)15(14)18/h1-4,13-15H,5-10,20H2,(H,21,23)/t13-,14-,15+,18-/m1/s1
InChIKeyCNFNHNCQOOMBKM-ZXFNITATSA-N
XLogP0.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5R,6R,7R)-N-[(4-methoxyphenyl)methyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 124797989
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 118763186
(1R,5S,6S,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 124780751
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 74231247
(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
CID 56752338
(1R,5R,6S,7R)-N-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99988170
(1R,5S,6R,7S)-3-(2-aminoethyl)-6-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
CID 170502391
(1S,5R,6R,7S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184626
(5R,6S)-3-[(2-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 83277967
N-[(4-chlorophenyl)methyl]-4'-methyl-5'-oxospiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-carboxamide
CID 155799489
(5R,6R,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868831
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811587

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The IUPAC name of (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (CID 133132012) is (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The canonical SMILES for (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is NCCN1C[C@@]23CC[C@@H](O2)[C@@H](C(=O)NCc2ccc(Cl)cc2)[C@H]3C1=O.
What is the InChIKey of (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The InChIKey is CNFNHNCQOOMBKM-ZXFNITATSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c19-12-3-1-11(2-4-12)9-21-16(23)14-13-5-6-18(25-13)10-22(8-7-20)17(24)15(14)18/h1-4,13-15H,5-10,20H2,(H,21,23)/t13-,14-,15+,18-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
(1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-3-(2-aminoethyl)-N-[(4-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is sourced from PubChem (CID 133132012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).