(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H34ClN3O5 — CID 23813474

IUPAC(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccccc3Cl)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C25H34ClN3O5/c1-4-11-27-21(31)18-19-23(33)29(12-7-8-13-30)20(25(19)14-15(2)24(18,3)34-25)22(32)28-17-10-6-5-9-16(17)26/h5-6,9-10,15,18-20,30H,4,7-8,11-14H2,1-3H3,(H,27,31)(H,28,32)/t15?,18-,19+,20?,24+,25?/m1/s1
InChIKeyUYLXNJGAEAHVFW-JKZVGUOUSA-N
MW492.02 g/mol
LogP2.59
Rot. Bonds9

About (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813474) has the molecular formula C25H34ClN3O5 and a molecular weight of 492.02 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23813474
Molecular FormulaC25H34ClN3O5
Molecular Weight492.02 g/mol
Exact Mass491.22
IUPAC Name(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccccc3Cl)C23CC(C)[C@]1(C)O3
InChIInChI=1S/C25H34ClN3O5/c1-4-11-27-21(31)18-19-23(33)29(12-7-8-13-30)20(25(19)14-15(2)24(18,3)34-25)22(32)28-17-10-6-5-9-16(17)26/h5-6,9-10,15,18-20,30H,4,7-8,11-14H2,1-3H3,(H,27,31)(H,28,32)/t15?,18-,19+,20?,24+,25?/m1/s1
InChIKeyUYLXNJGAEAHVFW-JKZVGUOUSA-N
XLogP2.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926249
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784562
(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784647
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842372
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870289
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926345
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924401
(5R,6R,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924800
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866899
(5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813706
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898214
ethyl (5R,6R,7R)-2-[(2-chlorophenyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922781

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813474) is (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccccc3Cl)C23CC(C)[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is UYLXNJGAEAHVFW-JKZVGUOUSA-N. The full InChI is InChI=1S/C25H34ClN3O5/c1-4-11-27-21(31)18-19-23(33)29(12-7-8-13-30)20(25(19)14-15(2)24(18,3)34-25)22(32)28-17-10-6-5-9-16(17)26/h5-6,9-10,15,18-20,30H,4,7-8,11-14H2,1-3H3,(H,27,31)(H,28,32)/t15?,18-,19+,20?,24+,25?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 492.02 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(2-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).