N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C30H23N5O3 — CID 23596274

IUPACN-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIInChI=1S/C30H23N5O3/c1-29(27(36)34-28-32-16-25(33-28)20-10-6-7-18-15-31-14-13-19(18)20)17-30(35(37)38)23-11-4-2-8-21(23)26(29)22-9-3-5-12-24(22)30/h2-16,26H,17H2,1H3,(H2,32,33,34,36)
InChIKeyWMZCSNRUVQECHD-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.64
Rot. Bonds4

About N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 23596274) has the molecular formula C30H23N5O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID23596274
Molecular FormulaC30H23N5O3
Molecular Weight501.55 g/mol
Exact Mass501.18
IUPAC NameN-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIInChI=1S/C30H23N5O3/c1-29(27(36)34-28-32-16-25(33-28)20-10-6-7-18-15-31-14-13-19(18)20)17-30(35(37)38)23-11-4-2-8-21(23)26(29)22-9-3-5-12-24(22)30/h2-16,26H,17H2,1H3,(H2,32,33,34,36)
InChIKeyWMZCSNRUVQECHD-UHFFFAOYSA-N
XLogP5.64
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.64
H-Bond Donors ≤ 52
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'}

Analyze N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Related Compounds

N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596283
8,15-dimethyl-N-[5-(4-methylnaphthalen-1-yl)-1H-imidazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596287
15-amino-8-chloro-N-(5-naphthalen-1-yl-1H-imidazol-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 11375273
N-(5-benzyl-1H-1,2,4-triazol-3-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 11719649
15-methyl-8-nitro-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 11599166
(15S)-N-[5-[2-(4-bromophenyl)propan-2-yl]-1H-1,2,4-triazol-3-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 91514641
N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine
CID 143085201
5-pyrrolidin-3-ylisoquinoline
CID 82607299
5-isoquinolin-5-ylpyrrolidine-3-carboxylic acid
CID 117357645
6-isoquinolin-5-yl-1H-pyridine-2-thione
CID 106517563
2-isoquinolin-5-yl-2,3-dihydro-1H-quinazolin-4-one
CID 72724048
cyclopropyl-(5-isoquinolin-5-ylthiophen-2-yl)methanone
CID 43808672

Frequently Asked Questions

What is the IUPAC name of N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 23596274) is N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2ncc(-c3cccc4cnccc34)[nH]2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.
What is the InChIKey of N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is WMZCSNRUVQECHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3/c1-29(27(36)34-28-32-16-25(33-28)20-10-6-7-18-15-31-14-13-19(18)20)17-30(35(37)38)23-11-4-2-8-21(23)26(29)22-9-3-5-12-24(22)30/h2-16,26H,17H2,1H3,(H2,32,33,34,36).
What are the key properties of N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-isoquinolin-5-yl-1H-imidazol-2-yl)-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 23596274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).