(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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

C35H42ClN3O5 — CID 23811980

IUPAC(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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
SMILESC=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(CC)O3)c1ccccc1
InChIInChI=1S/C35H42ClN3O5/c1-5-20-37(25-15-9-8-10-16-25)31(41)27-28-32(42)39(22-11-12-23-40)30(35(28)19-18-34(27,7-3)44-35)33(43)38(21-6-2)29-24(4)14-13-17-26(29)36/h5-6,8-10,13-17,27-28,30,40H,1-2,7,11-12,18-23H2,3-4H3/t27-,28-,30?,34+,35?/m0/s1
InChIKeyPMXWYUFLNCSIKV-LMMPMLGASA-N
MW620.19 g/mol
LogP5.31
Rot. Bonds13

About (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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

(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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 (PubChem CID 23811980) has the molecular formula C35H42ClN3O5 and a molecular weight of 620.19 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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
PubChem CID23811980
Molecular FormulaC35H42ClN3O5
Molecular Weight620.19 g/mol
Exact Mass619.28
IUPAC Name(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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
SMILESC=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(CC)O3)c1ccccc1
InChIInChI=1S/C35H42ClN3O5/c1-5-20-37(25-15-9-8-10-16-25)31(41)27-28-32(42)39(22-11-12-23-40)30(35(28)19-18-34(27,7-3)44-35)33(43)38(21-6-2)29-24(4)14-13-17-26(29)36/h5-6,8-10,13-17,27-28,30,40H,1-2,7,11-12,18-23H2,3-4H3/t27-,28-,30?,34+,35?/m0/s1
InChIKeyPMXWYUFLNCSIKV-LMMPMLGASA-N
XLogP5.31
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.19
LogP ≤ 55.31
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-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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 with MolForge

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Related Compounds

(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(5-hydroxypentyl)-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 23840211
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894468
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868277
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-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 23868741
(5R,6S,7S)-2-N-butyl-7-ethyl-3-(4-hydroxybutyl)-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 23924426
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-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 23870290
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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 23924864
(5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924361
(5R,6S,7S)-2-N-butyl-7-ethyl-3-(5-hydroxypentyl)-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 23896364
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-(6-hydroxyhexyl)-7-methyl-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 23753452
(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 23896247
(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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 23811621

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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?
The IUPAC name of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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 23811980) is (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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.
What is the SMILES notation for (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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?
The canonical SMILES for (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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 is C=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@@]1(CC)O3)c1ccccc1.
What is the InChIKey of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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?
The InChIKey is PMXWYUFLNCSIKV-LMMPMLGASA-N. The full InChI is InChI=1S/C35H42ClN3O5/c1-5-20-37(25-15-9-8-10-16-25)31(41)27-28-32(42)39(22-11-12-23-40)30(35(28)19-18-34(27,7-3)44-35)33(43)38(21-6-2)29-24(4)14-13-17-26(29)36/h5-6,8-10,13-17,27-28,30,40H,1-2,7,11-12,18-23H2,3-4H3/t27-,28-,30?,34+,35?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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?
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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 has a molecular weight of 620.19 g/mol, XLogP of 5.31, 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-(2-chloro-6-methylphenyl)-7-ethyl-3-(4-hydroxybutyl)-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 is sourced from PubChem (CID 23811980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).