6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline

C20H21N5O2 — CID 146130375

IUPAC6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline
SMILESCC(c1cccnc1)N1CCN(c2nccc3cc([N+](=O)[O-])ccc23)CC1
InChIInChI=1S/C20H21N5O2/c1-15(17-3-2-7-21-14-17)23-9-11-24(12-10-23)20-19-5-4-18(25(26)27)13-16(19)6-8-22-20/h2-8,13-15H,9-12H2,1H3
InChIKeyLMEAMEXIWNXRGM-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.42
Rot. Bonds4

About 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline

6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline (PubChem CID 146130375) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline
PubChem CID146130375
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline
SMILESCC(c1cccnc1)N1CCN(c2nccc3cc([N+](=O)[O-])ccc23)CC1
InChIInChI=1S/C20H21N5O2/c1-15(17-3-2-7-21-14-17)23-9-11-24(12-10-23)20-19-5-4-18(25(26)27)13-16(19)6-8-22-20/h2-8,13-15H,9-12H2,1H3
InChIKeyLMEAMEXIWNXRGM-UHFFFAOYSA-N
XLogP3.42
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
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

1-(3,5-dichlorophenyl)-4-(1-pyridin-3-ylethyl)piperazine
CID 110452631
4-[4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]quinoline
CID 124885067
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
2-[4-[(1S)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitropyrimidine
CID 97306567
1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one
CID 67861878
5-chloro-6-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 129479354
5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 133281461
6-chloro-2-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]quinoline-4-carbonitrile
CID 133304447
6-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133310020
(2R)-2-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]propanoic acid
CID 124512132
4-nitro-2-(1-pyridin-3-ylethoxy)aniline
CID 82037809
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline?
The IUPAC name of 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline (CID 146130375) is 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline is CC(c1cccnc1)N1CCN(c2nccc3cc([N+](=O)[O-])ccc23)CC1.
What is the InChIKey of 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline?
The InChIKey is LMEAMEXIWNXRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-15(17-3-2-7-21-14-17)23-9-11-24(12-10-23)20-19-5-4-18(25(26)27)13-16(19)6-8-22-20/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline?
6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline has a molecular weight of 363.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 146130375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).