(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol

C22H24N4O4 — CID 100683014

IUPAC(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCN(c3cncc4ccccc34)CC2)c1
InChIInChI=1S/C22H24N4O4/c27-19(16-30-20-6-3-5-18(12-20)26(28)29)15-24-8-10-25(11-9-24)22-14-23-13-17-4-1-2-7-21(17)22/h1-7,12-14,19,27H,8-11,15-16H2/t19-/m0/s1
InChIKeyKVSWNKMBEUVVEF-IBGZPJMESA-N
MW408.46 g/mol
LogP2.70
Rot. Bonds7

About (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol

(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 100683014) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
PubChem CID100683014
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCN(c3cncc4ccccc34)CC2)c1
InChIInChI=1S/C22H24N4O4/c27-19(16-30-20-6-3-5-18(12-20)26(28)29)15-24-8-10-25(11-9-24)22-14-23-13-17-4-1-2-7-21(17)22/h1-7,12-14,19,27H,8-11,15-16H2/t19-/m0/s1
InChIKeyKVSWNKMBEUVVEF-IBGZPJMESA-N
XLogP2.70
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.70
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

(2R)-1-(3-nitrophenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 31688819
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 46798078
(2R)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-4-phenylbutan-2-ol
CID 99792215
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 95147970
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol (CID 100683014) is (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCN(c3cncc4ccccc34)CC2)c1.
What is the InChIKey of (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is KVSWNKMBEUVVEF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N4O4/c27-19(16-30-20-6-3-5-18(12-20)26(28)29)15-24-8-10-25(11-9-24)22-14-23-13-17-4-1-2-7-21(17)22/h1-7,12-14,19,27H,8-11,15-16H2/t19-/m0/s1.
What are the key properties of (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol?
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 408.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 100683014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).