(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C23H27N3O4S — CID 98111513

IUPAC(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NC1CC1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)[C@@H]13
InChIInChI=1S/C23H27N3O4S/c27-20(24-14-7-8-14)17-16-9-10-23(30-16)18(17)22(29)26(12-15-6-3-11-31-15)19(23)21(28)25-13-4-1-2-5-13/h3,6,9-11,13-14,16-19H,1-2,4-5,7-8,12H2,(H,24,27)(H,25,28)/t16-,17+,18-,19+,23-/m1/s1
InChIKeyNJLJHIDQRZZBGL-BANDYGIESA-N
MW441.55 g/mol
LogP1.74
Rot. Bonds6

About (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98111513) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98111513
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESO=C(NC1CC1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)[C@@H]13
InChIInChI=1S/C23H27N3O4S/c27-20(24-14-7-8-14)17-16-9-10-23(30-16)18(17)22(29)26(12-15-6-3-11-31-15)19(23)21(28)25-13-4-1-2-5-13/h3,6,9-11,13-14,16-19H,1-2,4-5,7-8,12H2,(H,24,27)(H,25,28)/t16-,17+,18-,19+,23-/m1/s1
InChIKeyNJLJHIDQRZZBGL-BANDYGIESA-N
XLogP1.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228452
(1R,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-methyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827725
(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049134
(1R,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751513
(1S,2R,5S,6R,7R)-3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668496
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181052
(1R,2S,5S,6R,7R)-3-benzyl-2-N,6-N-dicyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110824
(1S,2S,5R,6S,7R)-2-N-cyclopentyl-6-N-cyclopropyl-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765967
3-benzyl-2-N-cyclohexyl-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3228451
(1S,2R,5R,6R,7R)-6-N-cyclohexyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 7406798
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51686805
(1S,2S,5R,6R,7R)-2-N-cyclohexyl-6-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765824

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98111513) is (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(NC1CC1)[C@H]1[C@H]2C=C[C@]3(O2)[C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)[C@@H]13.
What is the InChIKey of (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NJLJHIDQRZZBGL-BANDYGIESA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-20(24-14-7-8-14)17-16-9-10-23(30-16)18(17)22(29)26(12-15-6-3-11-31-15)19(23)21(28)25-13-4-1-2-5-13/h3,6,9-11,13-14,16-19H,1-2,4-5,7-8,12H2,(H,24,27)(H,25,28)/t16-,17+,18-,19+,23-/m1/s1.
What are the key properties of (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 441.55 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,7R)-2-N-cyclopentyl-6-N-cyclopropyl-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98111513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).