N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

C18H25N7O4 — CID 170326149

IUPACN-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCCCCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C18H25N7O4/c1-23-10-12(22-18(27)15-9-13(25(28)29)11-24(15)2)8-14(23)17(26)21-7-5-3-4-6-16(19)20/h8-11H,3-7H2,1-2H3,(H3,19,20)(H,21,26)(H,22,27)
InChIKeyTXNYJFLSHYZVFC-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.75
Rot. Bonds10

About N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide

N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (PubChem CID 170326149) has the molecular formula C18H25N7O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
PubChem CID170326149
Molecular FormulaC18H25N7O4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC NameN-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
SMILES[H]/N=C(\N)CCCCCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C18H25N7O4/c1-23-10-12(22-18(27)15-9-13(25(28)29)11-24(15)2)8-14(23)17(26)21-7-5-3-4-6-16(19)20/h8-11H,3-7H2,1-2H3,(H3,19,20)(H,21,26)(H,22,27)
InChIKeyTXNYJFLSHYZVFC-UHFFFAOYSA-N
XLogP1.75
TPSA161.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14039039
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 14563221
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-3-nitropyrazole-5-carboxamide
CID 18916562
N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326162
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide;hydrochloride
CID 10076179
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
CID 3037891
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-chloroprop-2-enyl]amino]-1-methylpyrrole-2-carboxamide
CID 101056337
diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride
CID 11734229

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The IUPAC name of N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide (CID 170326149) is N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The canonical SMILES for N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is [H]/N=C(\N)CCCCCNC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
The InChIKey is TXNYJFLSHYZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O4/c1-23-10-12(22-18(27)15-9-13(25(28)29)11-24(15)2)8-14(23)17(26)21-7-5-3-4-6-16(19)20/h8-11H,3-7H2,1-2H3,(H3,19,20)(H,21,26)(H,22,27).
What are the key properties of N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide?
N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170326149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).