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

C31H42ClN3O5 — CID 23926636

IUPAC(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C31H42ClN3O5/c1-6-15-33(16-7-2)27(37)24-25-28(38)35(18-9-10-19-36)26(31(25)20-21(4)30(24,5)40-31)29(39)34(17-8-3)23-13-11-22(32)12-14-23/h6,8,11-14,21,24-26,36H,1,3,7,9-10,15-20H2,2,4-5H3/t21?,24-,25-,26?,30+,31?/m0/s1
InChIKeyCGXNQSHEHDLVAJ-UEFKEJEASA-N
MW572.15 g/mol
LogP4.07
Rot. Bonds13

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

(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926636) has the molecular formula C31H42ClN3O5 and a molecular weight of 572.15 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23926636
Molecular FormulaC31H42ClN3O5
Molecular Weight572.15 g/mol
Exact Mass571.28
IUPAC Name(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C31H42ClN3O5/c1-6-15-33(16-7-2)27(37)24-25-28(38)35(18-9-10-19-36)26(31(25)20-21(4)30(24,5)40-31)29(39)34(17-8-3)23-13-11-22(32)12-14-23/h6,8,11-14,21,24-26,36H,1,3,7,9-10,15-20H2,2,4-5H3/t21?,24-,25-,26?,30+,31?/m0/s1
InChIKeyCGXNQSHEHDLVAJ-UEFKEJEASA-N
XLogP4.07
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784352
(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982029
(5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755166
(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954154
but-3-enyl (5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753221
(5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784659
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813717
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755162
(5R,6S,7S)-2-N-benzyl-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870271
(5R,6R,7R)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784627
ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950571
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782941

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926636) is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is CGXNQSHEHDLVAJ-UEFKEJEASA-N. The full InChI is InChI=1S/C31H42ClN3O5/c1-6-15-33(16-7-2)27(37)24-25-28(38)35(18-9-10-19-36)26(31(25)20-21(4)30(24,5)40-31)29(39)34(17-8-3)23-13-11-22(32)12-14-23/h6,8,11-14,21,24-26,36H,1,3,7,9-10,15-20H2,2,4-5H3/t21?,24-,25-,26?,30+,31?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 572.15 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).