2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide

C25H23N5O3 — CID 52943481

IUPAC2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide
SMILESNC(Cc1cnc[nH]1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C25H23N5O3/c26-20(12-15-13-27-14-29-15)24(32)28-10-5-11-30-22-17-7-2-3-8-18(17)23(31)21(22)16-6-1-4-9-19(16)25(30)33/h1-4,6-9,13-14,20H,5,10-12,26H2,(H,27,29)(H,28,32)
InChIKeyGVXINRLUIFAHLE-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.01
Rot. Bonds7

About 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide

2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 52943481) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID52943481
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide
SMILESNC(Cc1cnc[nH]1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C25H23N5O3/c26-20(12-15-13-27-14-29-15)24(32)28-10-5-11-30-22-17-7-2-3-8-18(17)23(31)21(22)16-6-1-4-9-19(16)25(30)33/h1-4,6-9,13-14,20H,5,10-12,26H2,(H,27,29)(H,28,32)
InChIKeyGVXINRLUIFAHLE-UHFFFAOYSA-N
XLogP2.01
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(1H-imidazol-5-yl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127253238
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide
CID 52943138
(2S)-2-amino-N-(3-aminopropyl)-3-(1H-imidazol-5-yl)propanamide
CID 67571460
tert-butyl N-[3-(5,11-dioxoindeno[1,2-c][2,6]naphthyridin-6-yl)propyl]carbamate
CID 155070258
(2S)-2-amino-N-dodecyl-3-(1H-imidazol-5-yl)propanamide
CID 10805811
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(3-methylsulfanylpropyl)propanamide
CID 171776509
6-[(5R)-5,9-diamino-4-oxononyl]indeno[1,2-c]isoquinoline-5,11-dione;dihydrochloride
CID 90664576
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
CID 146440123
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 68976310
3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride
CID 52949231

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide (CID 52943481) is 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide is NC(Cc1cnc[nH]1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is GVXINRLUIFAHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-20(12-15-13-27-14-29-15)24(32)28-10-5-11-30-22-17-7-2-3-8-18(17)23(31)21(22)16-6-1-4-9-19(16)25(30)33/h1-4,6-9,13-14,20H,5,10-12,26H2,(H,27,29)(H,28,32).
What are the key properties of 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide?
2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 441.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 52943481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).