N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide

C36H19N3O6 — CID 165340131

IUPACN-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide
SMILESNc1cc2c(=O)c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C36H19N3O6/c37-23-14-21-29(27-25(23)32(41)17-10-4-6-12-19(17)34(27)43)39-30-22(31(21)40)15-24(38-36(45)16-8-2-1-3-9-16)26-28(30)35(44)20-13-7-5-11-18(20)33(26)42/h1-15H,37H2,(H,38,45)(H,39,40)
InChIKeyRQGRSQVIYMEALJ-UHFFFAOYSA-N
MW589.56 g/mol
LogP4.45
Rot. Bonds2

About N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide

N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide (PubChem CID 165340131) has the molecular formula C36H19N3O6 and a molecular weight of 589.56 g/mol. Its IUPAC name is N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide.

Molecular Properties

Compound NameN-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide
PubChem CID165340131
Molecular FormulaC36H19N3O6
Molecular Weight589.56 g/mol
Exact Mass589.13
IUPAC NameN-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide
SMILESNc1cc2c(=O)c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C36H19N3O6/c37-23-14-21-29(27-25(23)32(41)17-10-4-6-12-19(17)34(27)43)39-30-22(31(21)40)15-24(38-36(45)16-8-2-1-3-9-16)26-28(30)35(44)20-13-7-5-11-18(20)33(26)42/h1-15H,37H2,(H,38,45)(H,39,40)
InChIKeyRQGRSQVIYMEALJ-UHFFFAOYSA-N
XLogP4.45
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide?
The IUPAC name of N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide (CID 165340131) is N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide.
What is the SMILES notation for N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide?
The canonical SMILES for N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide is Nc1cc2c(=O)c3cc(NC(=O)c4ccccc4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c2c(=O)c3ccccc3c(=O)c12.
What is the InChIKey of N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide?
The InChIKey is RQGRSQVIYMEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3O6/c37-23-14-21-29(27-25(23)32(41)17-10-4-6-12-19(17)34(27)43)39-30-22(31(21)40)15-24(38-36(45)16-8-2-1-3-9-16)26-28(30)35(44)20-13-7-5-11-18(20)33(26)42/h1-15H,37H2,(H,38,45)(H,39,40).
What are the key properties of N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide?
N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide has a molecular weight of 589.56 g/mol, XLogP of 4.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(20-amino-5,12,17,22,29-pentaoxo-2-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(30),3,6,8,10,13,15,18,20,23,25,27-dodecaen-14-yl)benzamide is sourced from PubChem (CID 165340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).