sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

C18H17N4NaO7 — CID 67801277

IUPACsodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(O)cc1.[Na+]
InChIInChI=1S/C18H18N4O7.Na/c19-17(27)29-7-11-10-5-6-21(18(28)20-8-1-3-9(23)4-2-8)14-12(10)22(15(14)24)13(11)16(25)26;/h1-4,10,12,14,23H,5-7H2,(H2,19,27)(H,20,28)(H,25,26);/q;+1/p-1/t10?,12-,14+;/m1./s1
InChIKeyBVEALNQAMRBDGD-LZMAYOEZSA-M
MW424.35 g/mol
LogP-4.06
Rot. Bonds4

About sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67801277) has the molecular formula C18H17N4NaO7 and a molecular weight of 424.35 g/mol. Its IUPAC name is sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67801277
Molecular FormulaC18H17N4NaO7
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Namesodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESNC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(O)cc1.[Na+]
InChIInChI=1S/C18H18N4O7.Na/c19-17(27)29-7-11-10-5-6-21(18(28)20-8-1-3-9(23)4-2-8)14-12(10)22(15(14)24)13(11)16(25)26;/h1-4,10,12,14,23H,5-7H2,(H2,19,27)(H,20,28)(H,25,26);/q;+1/p-1/t10?,12-,14+;/m1./s1
InChIKeyBVEALNQAMRBDGD-LZMAYOEZSA-M
XLogP-4.06
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 5-4.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate with MolForge

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Related Compounds

sodium (1S,10R)-5-[(E)-2-cyanoethenyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 67769536
sodium (1S,10R)-9-[(4-carbamoylphenyl)carbamoyl]-5-(1-methyltetrazol-5-yl)sulfanyl-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 67806723
sodium (1S,10S)-5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-7-oxa-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
CID 67769191
sodium;hydride;(3S,6R,10R)-4-[(4-hydroxyphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 173338833
(5R)-N-(4-aminophenyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxamide
CID 143813349
sodium;(1S,5R)-2-[(4-aminophenyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173071027
sodium;(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
CID 173338965
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
(3S,6R,10R)-4-[(4-carbamoylphenyl)carbamoyl]-2-oxo-8-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
CID 70215919
CID 67121309
CID 67121309
N-(4-fluorophenyl)-2-phenylazetidine-1-carboxamide
CID 47034423
2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 21176100

Frequently Asked Questions

What is the IUPAC name of sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67801277) is sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is NC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]3[C@H]2C1CCN3C(=O)Nc1ccc(O)cc1.[Na+].
What is the InChIKey of sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is BVEALNQAMRBDGD-LZMAYOEZSA-M. The full InChI is InChI=1S/C18H18N4O7.Na/c19-17(27)29-7-11-10-5-6-21(18(28)20-8-1-3-9(23)4-2-8)14-12(10)22(15(14)24)13(11)16(25)26;/h1-4,10,12,14,23H,5-7H2,(H2,19,27)(H,20,28)(H,25,26);/q;+1/p-1/t10?,12-,14+;/m1./s1.
What are the key properties of sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 424.35 g/mol, XLogP of -4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10R)-5-(carbamoyloxymethyl)-9-[(4-hydroxyphenyl)carbamoyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67801277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).