2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine

C21H29N4O3S- — CID 162517193

IUPAC2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine
SMILESO=c1c2ccccc2c(N2CCC[C@@H](CCNS(=O)[O-])C2)nn1C1CCCCC1
InChIInChI=1S/C21H30N4O3S/c26-21-19-11-5-4-10-18(19)20(23-25(21)17-8-2-1-3-9-17)24-14-6-7-16(15-24)12-13-22-29(27)28/h4-5,10-11,16-17,22H,1-3,6-9,12-15H2,(H,27,28)/p-1/t16-/m0/s1
InChIKeyJASZGXHQYVRYPE-INIZCTEOSA-M
MW417.56 g/mol
LogP2.89
Rot. Bonds6

About 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine

2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine (PubChem CID 162517193) has the molecular formula C21H29N4O3S- and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine
PubChem CID162517193
Molecular FormulaC21H29N4O3S-
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Name2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine
SMILESO=c1c2ccccc2c(N2CCC[C@@H](CCNS(=O)[O-])C2)nn1C1CCCCC1
InChIInChI=1S/C21H30N4O3S/c26-21-19-11-5-4-10-18(19)20(23-25(21)17-8-2-1-3-9-17)24-14-6-7-16(15-24)12-13-22-29(27)28/h4-5,10-11,16-17,22H,1-3,6-9,12-15H2,(H,27,28)/p-1/t16-/m0/s1
InChIKeyJASZGXHQYVRYPE-INIZCTEOSA-M
XLogP2.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one
CID 155345991
2-cyclohexyl-4-[3-(methylamino)azepan-1-yl]phthalazin-1-one
CID 155346104
2-(4-fluorophenyl)-1-oxo-4-[3-[2-(sulfinoamino)ethyl]azepan-1-yl]phthalazine
CID 162517161
[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate
CID 175206828
2-(1-methylazepan-4-yl)-4-propylphthalazin-1-one
CID 110188591
4-butyl-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]cyclohexane-1-carboxamide
CID 90490157
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90490167
4-[3-(2-chloroethyl)piperidin-1-yl]quinazoline
CID 63389905
2-amino-4-[4-(aminomethyl)piperidin-1-yl]phthalazin-1-one
CID 118592171
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 71779547
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
2-(3-cyclopentyl-4-oxophthalazin-1-yl)propanoic acid
CID 102538227

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine?
The IUPAC name of 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine (CID 162517193) is 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine.
What is the SMILES notation for 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine?
The canonical SMILES for 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine is O=c1c2ccccc2c(N2CCC[C@@H](CCNS(=O)[O-])C2)nn1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine?
The InChIKey is JASZGXHQYVRYPE-INIZCTEOSA-M. The full InChI is InChI=1S/C21H30N4O3S/c26-21-19-11-5-4-10-18(19)20(23-25(21)17-8-2-1-3-9-17)24-14-6-7-16(15-24)12-13-22-29(27)28/h4-5,10-11,16-17,22H,1-3,6-9,12-15H2,(H,27,28)/p-1/t16-/m0/s1.
What are the key properties of 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine?
2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine has a molecular weight of 417.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-oxo-4-[(3S)-3-[2-(sulfinatoamino)ethyl]piperidin-1-yl]phthalazine is sourced from PubChem (CID 162517193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).