(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H27N3O4S — CID 23812376

IUPAC(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)S3
InChIInChI=1S/C24H27N3O4S/c1-23-9-10-24(32-23)18(17(23)20(29)25-2)22(31)27(11-12-28)19(24)21(30)26-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13,17-19,28H,9-12H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19?,23+,24?/m0/s1
InChIKeyKUGYBIOEZQTOBA-TUMHKSBJSA-N
MW453.56 g/mol
LogP2.00
Rot. Bonds5

About (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812376) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812376
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)S3
InChIInChI=1S/C24H27N3O4S/c1-23-9-10-24(32-23)18(17(23)20(29)25-2)22(31)27(11-12-28)19(24)21(30)26-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13,17-19,28H,9-12H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19?,23+,24?/m0/s1
InChIKeyKUGYBIOEZQTOBA-TUMHKSBJSA-N
XLogP2.00
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841253
(5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897135
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783141
ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950528
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925148
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869291
(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840826
(5S,6S,7R)-2-N-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812372
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754320
(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
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925220
(5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841006

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812376) is (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC[C@@]1(C)S3.
What is the InChIKey of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is KUGYBIOEZQTOBA-TUMHKSBJSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-23-9-10-24(32-23)18(17(23)20(29)25-2)22(31)27(11-12-28)19(24)21(30)26-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13,17-19,28H,9-12H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19?,23+,24?/m0/s1.
What are the key properties of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).