(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C28H32ClN3O3 — CID 100632781

IUPAC(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCN(CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2)c1cccc(C)c1
InChIInChI=1S/C28H32ClN3O3/c1-3-31(21-10-6-8-19(2)16-21)15-7-14-30-26(33)24-23-12-13-28(35-23)18-32(27(34)25(24)28)17-20-9-4-5-11-22(20)29/h4-6,8-13,16,23-25H,3,7,14-15,17-18H2,1-2H3,(H,30,33)/t23-,24+,25-,28-/m0/s1
InChIKeyYMJWAMOJAQRBMF-GIBNYFNHSA-N
MW494.04 g/mol
LogP3.96
Rot. Bonds9

About (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 100632781) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID100632781
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCN(CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2)c1cccc(C)c1
InChIInChI=1S/C28H32ClN3O3/c1-3-31(21-10-6-8-19(2)16-21)15-7-14-30-26(33)24-23-12-13-28(35-23)18-32(27(34)25(24)28)17-20-9-4-5-11-22(20)29/h4-6,8-13,16,23-25H,3,7,14-15,17-18H2,1-2H3,(H,30,33)/t23-,24+,25-,28-/m0/s1
InChIKeyYMJWAMOJAQRBMF-GIBNYFNHSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248309
3-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 122176518
(1R,5S,6S,7R)-3-[(2-chlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98184647
(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
(5R,6S,7S)-N-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 91654072
3-[(2-chlorophenyl)methyl]-4-oxo-N-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 15995452
3-[(2-chlorophenyl)methyl]-N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 5192158
(5S,7R)-3-[(2-chlorophenyl)methyl]-N-cyclooctyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 87049821
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
3-[(2-chlorophenyl)methyl]-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 4248229
(5R,7S)-4-oxo-N-propyl-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 86809852

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 100632781) is (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCN(CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2)c1cccc(C)c1.
What is the InChIKey of (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is YMJWAMOJAQRBMF-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-3-31(21-10-6-8-19(2)16-21)15-7-14-30-26(33)24-23-12-13-28(35-23)18-32(27(34)25(24)28)17-20-9-4-5-11-22(20)29/h4-6,8-13,16,23-25H,3,7,14-15,17-18H2,1-2H3,(H,30,33)/t23-,24+,25-,28-/m0/s1.
What are the key properties of (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7S)-3-[(2-chlorophenyl)methyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 100632781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).