(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

C32H42N4O5 — CID 23926345

IUPAC(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
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)OC23CC4C)cc1
InChIInChI=1S/C32H42N4O5/c1-5-35(6-2)24-16-14-23(15-17-24)34-29(39)27-32-20-21(3)31(4,41-32)25(28(38)33-22-12-8-7-9-13-22)26(32)30(40)36(27)18-10-11-19-37/h7-9,12-17,21,25-27,37H,5-6,10-11,18-20H2,1-4H3,(H,33,38)(H,34,39)/t21?,25-,26+,27?,31+,32?/m1/s1
InChIKeyWDVCLAVODBAFGX-WNFZRNPCSA-N
MW562.71 g/mol
LogP3.89
Rot. Bonds11

About (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

(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 (PubChem CID 23926345) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23926345
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name(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
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)OC23CC4C)cc1
InChIInChI=1S/C32H42N4O5/c1-5-35(6-2)24-16-14-23(15-17-24)34-29(39)27-32-20-21(3)31(4,41-32)25(28(38)33-22-12-8-7-9-13-22)26(32)30(40)36(27)18-10-11-19-37/h7-9,12-17,21,25-27,37H,5-6,10-11,18-20H2,1-4H3,(H,33,38)(H,34,39)/t21?,25-,26+,27?,31+,32?/m1/s1
InChIKeyWDVCLAVODBAFGX-WNFZRNPCSA-N
XLogP3.89
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755149
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980658
(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980691
(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,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,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
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840948
ethyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751822
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898290
(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)-6-N-benzyl-3-(3-hydroxypropyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982060

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@@]4(C)OC23CC4C)cc1.
What is the InChIKey of (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?
The InChIKey is WDVCLAVODBAFGX-WNFZRNPCSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-5-35(6-2)24-16-14-23(15-17-24)34-29(39)27-32-20-21(3)31(4,41-32)25(28(38)33-22-12-8-7-9-13-22)26(32)30(40)36(27)18-10-11-19-37/h7-9,12-17,21,25-27,37H,5-6,10-11,18-20H2,1-4H3,(H,33,38)(H,34,39)/t21?,25-,26+,27?,31+,32?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.71 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23926345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).