(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C37H41N3O5S — CID 23981686

IUPAC(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3CC(C)C12S3)c1ccc2ccccc2c1
InChIInChI=1S/C37H41N3O5S/c1-5-18-38(27-14-16-29(17-15-27)45-7-3)34(42)31-30-22-24(4)37(46-30)32(31)35(43)40(20-21-41)33(37)36(44)39(19-6-2)28-13-12-25-10-8-9-11-26(25)23-28/h5-6,8-17,23-24,30-33,41H,1-2,7,18-22H2,3-4H3/t24?,30-,31+,32+,33?,37?/m1/s1
InChIKeyGHFCMUKDAMAJSO-RCKGBPEOSA-N
MW639.82 g/mol
LogP5.31
Rot. Bonds12

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981686) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981686
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC Name(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3CC(C)C12S3)c1ccc2ccccc2c1
InChIInChI=1S/C37H41N3O5S/c1-5-18-38(27-14-16-29(17-15-27)45-7-3)34(42)31-30-22-24(4)37(46-30)32(31)35(43)40(20-21-41)33(37)36(44)39(19-6-2)28-13-12-25-10-8-9-11-26(25)23-28/h5-6,8-17,23-24,30-33,41H,1-2,7,18-22H2,3-4H3/t24?,30-,31+,32+,33?,37?/m1/s1
InChIKeyGHFCMUKDAMAJSO-RCKGBPEOSA-N
XLogP5.31
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981686) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@H]3CC(C)C12S3)c1ccc2ccccc2c1.
What is the InChIKey of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is GHFCMUKDAMAJSO-RCKGBPEOSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-5-18-38(27-14-16-29(17-15-27)45-7-3)34(42)31-30-22-24(4)37(46-30)32(31)35(43)40(20-21-41)33(37)36(44)39(19-6-2)28-13-12-25-10-8-9-11-26(25)23-28/h5-6,8-17,23-24,30-33,41H,1-2,7,18-22H2,3-4H3/t24?,30-,31+,32+,33?,37?/m1/s1.
What are the key properties of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 639.82 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).