N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine

C21H23N5O2 — CID 55829623

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(N3CCCCCC3)nc2)ccc2ncccc12
InChIInChI=1S/C21H23N5O2/c27-26(28)21-17-6-5-11-22-18(17)8-9-19(21)23-14-16-7-10-20(24-15-16)25-12-3-1-2-4-13-25/h5-11,15,23H,1-4,12-14H2
InChIKeyJGMLIVIYBABDIH-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.53
Rot. Bonds5

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine (PubChem CID 55829623) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
PubChem CID55829623
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
SMILESO=[N+]([O-])c1c(NCc2ccc(N3CCCCCC3)nc2)ccc2ncccc12
InChIInChI=1S/C21H23N5O2/c27-26(28)21-17-6-5-11-22-18(17)8-9-19(21)23-14-16-7-10-20(24-15-16)25-12-3-1-2-4-13-25/h5-11,15,23H,1-4,12-14H2
InChIKeyJGMLIVIYBABDIH-UHFFFAOYSA-N
XLogP4.53
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238
5-nitro-N-(1,2-oxazol-3-ylmethyl)quinolin-6-amine
CID 79488548
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
CID 60504758
5-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-6-amine
CID 61284113
N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N-(1,3-benzodioxol-4-ylmethyl)-5-nitroquinolin-6-amine
CID 75404815
5-nitro-N-(pyrrolidin-2-ylmethyl)quinolin-6-amine
CID 62540611
N-[[1-(dimethylamino)cyclopentyl]methyl]-5-nitroquinolin-6-amine
CID 56584812

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine (CID 55829623) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine is O=[N+]([O-])c1c(NCc2ccc(N3CCCCCC3)nc2)ccc2ncccc12.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine?
The InChIKey is JGMLIVIYBABDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-26(28)21-17-6-5-11-22-18(17)8-9-19(21)23-14-16-7-10-20(24-15-16)25-12-3-1-2-4-13-25/h5-11,15,23H,1-4,12-14H2.
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine has a molecular weight of 377.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine is sourced from PubChem (CID 55829623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).