(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H15N3O3 — CID 164829714

IUPAC(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H15N3O3/c20-16(18-13-5-7-14(8-6-13)19(21)22)15-9-11-3-1-2-4-12(11)10-17-15/h1-8,15,17H,9-10H2,(H,18,20)/t15-/m0/s1
InChIKeyGOOCHDAUPOKRFQ-HNNXBMFYSA-N
MW297.31 g/mol
LogP2.25
Rot. Bonds3

About (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 164829714) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID164829714
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H15N3O3/c20-16(18-13-5-7-14(8-6-13)19(21)22)15-9-11-3-1-2-4-12(11)10-17-15/h1-8,15,17H,9-10H2,(H,18,20)/t15-/m0/s1
InChIKeyGOOCHDAUPOKRFQ-HNNXBMFYSA-N
XLogP2.25
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

N-(4-nitrophenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 46216462
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119301696
N-[4-(2-hydroxyethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279684
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
N-(6-fluoro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103794922
(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117075909
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896209
(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896468
(2R,4R)-4-hydroxy-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 93044428
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 164829714) is (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GOOCHDAUPOKRFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-16(18-13-5-7-14(8-6-13)19(21)22)15-9-11-3-1-2-4-12(11)10-17-15/h1-8,15,17H,9-10H2,(H,18,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 164829714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).