2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide

C37H27N3O4 — CID 90252740

IUPAC2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide
SMILESO=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C37H27N3O4/c41-34(38-33-19-18-29(40(43)44)20-32(33)37(42)26-10-2-1-3-11-26)23-39-21-27-16-14-24-8-4-6-12-30(24)35(27)36-28(22-39)17-15-25-9-5-7-13-31(25)36/h1-20H,21-23H2,(H,38,41)
InChIKeyKNQSREQYTCKJCB-UHFFFAOYSA-N
MW577.64 g/mol
LogP7.75
Rot. Bonds6

About 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide

2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide (PubChem CID 90252740) has the molecular formula C37H27N3O4 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide
PubChem CID90252740
Molecular FormulaC37H27N3O4
Molecular Weight577.64 g/mol
Exact Mass577.20
IUPAC Name2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide
SMILESO=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C37H27N3O4/c41-34(38-33-19-18-29(40(43)44)20-32(33)37(42)26-10-2-1-3-11-26)23-39-21-27-16-14-24-8-4-6-12-30(24)35(27)36-28(22-39)17-15-25-9-5-7-13-31(25)36/h1-20H,21-23H2,(H,38,41)
InChIKeyKNQSREQYTCKJCB-UHFFFAOYSA-N
XLogP7.75
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzoyl-4-nitrophenyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 78830947
2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
CID 140697587
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
(2R)-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]pentanedioic acid
CID 76900602
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
[2-(cyclohexylamino)-5-nitrophenyl]-phenylmethanone
CID 624667
(2S)-N-(2-benzoyl-4-nitrophenyl)-1-benzylpyrrolidine-2-carboxamide
CID 11091271
N-(2-fluorophenyl)-5-nitro-2-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 2943753
N-(2-benzoyl-4-methylphenyl)-2-piperidin-1-ylacetamide
CID 1360092
2-[[2-(2-benzoyl-4-nitroanilino)acetyl]amino]acetamide;hydrate;hydrobromide
CID 21153636
N-(2-benzoylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16555008

Frequently Asked Questions

What is the IUPAC name of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide (CID 90252740) is 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide is O=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide?
The InChIKey is KNQSREQYTCKJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O4/c41-34(38-33-19-18-29(40(43)44)20-32(33)37(42)26-10-2-1-3-11-26)23-39-21-27-16-14-24-8-4-6-12-30(24)35(27)36-28(22-39)17-15-25-9-5-7-13-31(25)36/h1-20H,21-23H2,(H,38,41).
What are the key properties of 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide?
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide has a molecular weight of 577.64 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 90252740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).