(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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

C34H40ClN3O5 — CID 23896393

IUPAC(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3CCC12O3)c1ccc(Cl)cc1
InChIInChI=1S/C34H40ClN3O5/c1-3-20-36(25-12-8-7-9-13-25)31(40)28-27-18-19-34(43-27)29(28)32(41)38(22-10-5-6-11-23-39)30(34)33(42)37(21-4-2)26-16-14-24(35)15-17-26/h3-4,7-9,12-17,27-30,39H,1-2,5-6,10-11,18-23H2/t27-,28+,29-,30?,34?/m0/s1
InChIKeyAVIWAVOEFBKHIV-JFSIGVLCSA-N
MW606.16 g/mol
LogP5.01
Rot. Bonds14

About (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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 23896393) has the molecular formula C34H40ClN3O5 and a molecular weight of 606.16 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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 CID23896393
Molecular FormulaC34H40ClN3O5
Molecular Weight606.16 g/mol
Exact Mass605.27
IUPAC Name(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3CCC12O3)c1ccc(Cl)cc1
InChIInChI=1S/C34H40ClN3O5/c1-3-20-36(25-12-8-7-9-13-25)31(40)28-27-18-19-34(43-27)29(28)32(41)38(22-10-5-6-11-23-39)30(34)33(42)37(21-4-2)26-16-14-24(35)15-17-26/h3-4,7-9,12-17,27-30,39H,1-2,5-6,10-11,18-23H2/t27-,28+,29-,30?,34?/m0/s1
InChIKeyAVIWAVOEFBKHIV-JFSIGVLCSA-N
XLogP5.01
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.16
LogP ≤ 55.01
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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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-benzyl-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 23840198
(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
(5R,6S,7S)-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 23896362
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-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 23868604
(5R,6R,7R)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840739
(5R,6S,7S)-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23810482
(5R,6S,7S)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-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 23840250
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-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 23924454
(5R,6R,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783042
(5R,6S,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-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 23840094
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869516
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983509

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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 23896393) is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3CCC12O3)c1ccc(Cl)cc1.
What is the InChIKey of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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 AVIWAVOEFBKHIV-JFSIGVLCSA-N. The full InChI is InChI=1S/C34H40ClN3O5/c1-3-20-36(25-12-8-7-9-13-25)31(40)28-27-18-19-34(43-27)29(28)32(41)38(22-10-5-6-11-23-39)30(34)33(42)37(21-4-2)26-16-14-24(35)15-17-26/h3-4,7-9,12-17,27-30,39H,1-2,5-6,10-11,18-23H2/t27-,28+,29-,30?,34?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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 606.16 g/mol, XLogP of 5.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-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 23896393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).