N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

C21H22N5O3+ — CID 7176543

IUPACN-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21N5O3/c27-21(23-18-9-3-7-16-6-1-2-8-17(16)18)25-13-5-12-24(14-15-25)20-19(26(28)29)10-4-11-22-20/h1-4,6-11H,5,12-15H2,(H,23,27)/p+1
InChIKeyVRKYZGHJJXYNAR-UHFFFAOYSA-O
MW392.44 g/mol
LogP3.31
Rot. Bonds3

About N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide (PubChem CID 7176543) has the molecular formula C21H22N5O3+ and a molecular weight of 392.44 g/mol. Its IUPAC name is N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
PubChem CID7176543
Molecular FormulaC21H22N5O3+
Molecular Weight392.44 g/mol
Exact Mass392.17
IUPAC NameN-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCN(c2[nH+]cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21N5O3/c27-21(23-18-9-3-7-16-6-1-2-8-17(16)18)25-13-5-12-24(14-15-25)20-19(26(28)29)10-4-11-22-20/h1-4,6-11H,5,12-15H2,(H,23,27)/p+1
InChIKeyVRKYZGHJJXYNAR-UHFFFAOYSA-O
XLogP3.31
TPSA92.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
4-formyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3736870
N-naphthalen-1-yl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 17445165
N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide
CID 67493528
N-naphthalen-1-yl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 17465723
4-cyclopropyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 51096006
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
1-[4-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenyl]ethanone
CID 9112317
4-[2-(diethylamino)-2-oxoethyl]-N-(2-nitrophenyl)-1,4-diazepane-1-carboxamide
CID 38883974

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide (CID 7176543) is N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc2ccccc12)N1CCCN(c2[nH+]cccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is VRKYZGHJJXYNAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O3/c27-21(23-18-9-3-7-16-6-1-2-8-17(16)18)25-13-5-12-24(14-15-25)20-19(26(28)29)10-4-11-22-20/h1-4,6-11H,5,12-15H2,(H,23,27)/p+1.
What are the key properties of N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide?
N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 7176543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).