(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C24H18N2O5 — CID 6990180

IUPAC(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N2O5/c27-23(25-13-6-5-7-14(12-13)26(30)31)21-19-15-8-1-3-10-17(15)20(22(21)24(28)29)18-11-4-2-9-16(18)19/h1-12,19-22H,(H,25,27)(H,28,29)/t19?,20?,21-,22-/m0/s1
InChIKeyISXDELOLERQREB-UJKMTWAASA-N
MW414.42 g/mol
LogP4.14
Rot. Bonds4

About (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 6990180) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID6990180
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESO=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H18N2O5/c27-23(25-13-6-5-7-14(12-13)26(30)31)21-19-15-8-1-3-10-17(15)20(22(21)24(28)29)18-11-4-2-9-16(18)19/h1-12,19-22H,(H,25,27)(H,28,29)/t19?,20?,21-,22-/m0/s1
InChIKeyISXDELOLERQREB-UJKMTWAASA-N
XLogP4.14
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

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CID 5390129
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CID 776384
(1S,4Z,8E,12R)-N-(3-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7719959
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
(2S)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 100861637
4-hydroxy-N-(3-nitrophenyl)benzamide
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1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
CID 122396351

Frequently Asked Questions

What is the IUPAC name of (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 6990180) is (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is ISXDELOLERQREB-UJKMTWAASA-N. The full InChI is InChI=1S/C24H18N2O5/c27-23(25-13-6-5-7-14(12-13)26(30)31)21-19-15-8-1-3-10-17(15)20(22(21)24(28)29)18-11-4-2-9-16(18)19/h1-12,19-22H,(H,25,27)(H,28,29)/t19?,20?,21-,22-/m0/s1.
What are the key properties of (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 6990180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).