(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine

C17H21N5O3 — CID 169153327

IUPAC(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine
SMILESCOc1cc(CN[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
InChIInChI=1S/C17H21N5O3/c1-25-17-9-13(6-7-18-17)10-19-14-3-2-8-21(12-14)15-4-5-16(20-11-15)22(23)24/h4-7,9,11,14,19H,2-3,8,10,12H2,1H3/t14-/m0/s1
InChIKeyJUBHPPLKVIYQPN-AWEZNQCLSA-N
MW343.39 g/mol
LogP2.15
Rot. Bonds6

About (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine

(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine (PubChem CID 169153327) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine
PubChem CID169153327
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine
SMILESCOc1cc(CN[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1
InChIInChI=1S/C17H21N5O3/c1-25-17-9-13(6-7-18-17)10-19-14-3-2-8-21(12-14)15-4-5-16(20-11-15)22(23)24/h4-7,9,11,14,19H,2-3,8,10,12H2,1H3/t14-/m0/s1
InChIKeyJUBHPPLKVIYQPN-AWEZNQCLSA-N
XLogP2.15
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(2-methoxy-4-pyridinyl)methyl]-1-pyrazin-2-ylpiperidin-3-amine
CID 176549679
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
5,6-difluoro-10-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-3-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 176762537
6-fluoro-11-[[(2-methoxy-4-pyridinyl)methyl-[(3S)-1-(6-nitro-3-pyridinyl)piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 176762526
N-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylpiperidin-4-amine
CID 81297222
N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 56822888
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119124011
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine
CID 113361573
3-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]cyclobutan-1-amine
CID 104871414
N-[(2-methoxy-4-pyridinyl)methyl]-1-prop-2-ynylpiperidin-4-amine
CID 62990035
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine?
The IUPAC name of (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine (CID 169153327) is (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine.
What is the SMILES notation for (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine?
The canonical SMILES for (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine is COc1cc(CN[C@H]2CCCN(c3ccc([N+](=O)[O-])nc3)C2)ccn1.
What is the InChIKey of (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine?
The InChIKey is JUBHPPLKVIYQPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-17-9-13(6-7-18-17)10-19-14-3-2-8-21(12-14)15-4-5-16(20-11-15)22(23)24/h4-7,9,11,14,19H,2-3,8,10,12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine?
(3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine has a molecular weight of 343.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methoxy-4-pyridinyl)methyl]-1-(6-nitro-3-pyridinyl)piperidin-3-amine is sourced from PubChem (CID 169153327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).