[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid

C19H17ClN6O4 — CID 141365963

IUPAC[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCCN(c2ccnc3cnc(-c4nc(Cl)ccc4[N+](=O)[O-])cc23)C1
InChIInChI=1S/C19H17ClN6O4/c20-17-4-3-16(26(29)30)18(24-17)13-8-12-14(9-22-13)21-6-5-15(12)25-7-1-2-11(10-25)23-19(27)28/h3-6,8-9,11,23H,1-2,7,10H2,(H,27,28)/t11-/m0/s1
InChIKeySUQMKIWHAJGGIS-NSHDSACASA-N
MW428.84 g/mol
LogP3.49
Rot. Bonds4

About [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid

[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 141365963) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID141365963
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Name[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCCN(c2ccnc3cnc(-c4nc(Cl)ccc4[N+](=O)[O-])cc23)C1
InChIInChI=1S/C19H17ClN6O4/c20-17-4-3-16(26(29)30)18(24-17)13-8-12-14(9-22-13)21-6-5-15(12)25-7-1-2-11(10-25)23-19(27)28/h3-6,8-9,11,23H,1-2,7,10H2,(H,27,28)/t11-/m0/s1
InChIKeySUQMKIWHAJGGIS-NSHDSACASA-N
XLogP3.49
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate
CID 167497710
(2S,4S)-2-(cyanomethyl)-4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 169713092
[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 172785494
8-(2,4-dichlorophenyl)-N-heptan-4-yl-2-methyl-5-nitro-1,7-naphthyridin-4-amine
CID 22711987
6-(6-chloro-3-nitro-2-pyridinyl)-4-[(3S)-3-methylpiperidin-1-yl]-1,7-naphthyridine
CID 58387579
6-chloro-2-[4-[(3S)-3-methylpiperidin-1-yl]-1,7-naphthyridin-6-yl]pyridin-3-amine
CID 58387620
benzyl-[(3R)-3-[(3-nitroquinolin-4-yl)amino]butyl]carbamic acid
CID 66619926
[(3S)-3-[(3-nitroquinolin-4-yl)amino]-5-phenylpentyl]carbamic acid
CID 66619999
[(4R)-4-[(3-nitroquinolin-4-yl)amino]-1-phenylpentan-2-yl]carbamic acid
CID 66620001
tert-butyl N-[1-[2-(3-chloro-6-methyl-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]carbamate
CID 69552321
6-(6-Chloro-3-nitro-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-1,7-naphthyridine
CID 76773623
6-Chloro-2-[4-(3-methylpiperidin-1-yl)-1,7-naphthyridin-6-yl]pyridin-3-amine
CID 76773632

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid (CID 141365963) is [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid is O=C(O)N[C@H]1CCCN(c2ccnc3cnc(-c4nc(Cl)ccc4[N+](=O)[O-])cc23)C1.
What is the InChIKey of [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is SUQMKIWHAJGGIS-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClN6O4/c20-17-4-3-16(26(29)30)18(24-17)13-8-12-14(9-22-13)21-6-5-15(12)25-7-1-2-11(10-25)23-19(27)28/h3-6,8-9,11,23H,1-2,7,10H2,(H,27,28)/t11-/m0/s1.
What are the key properties of [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid?
[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 428.84 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 141365963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).