3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol

C20H30N2O2 — CID 129058066

IUPAC3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol
SMILESOc1ccc2c(c1)NC(O)C(CCCCC[C@@H]1CC1CC1CC1)N2
InChIInChI=1S/C20H30N2O2/c23-16-8-9-17-19(12-16)22-20(24)18(21-17)5-3-1-2-4-14-11-15(14)10-13-6-7-13/h8-9,12-15,18,20-24H,1-7,10-11H2/t14-,15?,18?,20?/m1/s1
InChIKeyORMAISHZJMHMGW-JRWAHFEXSA-N
MW330.47 g/mol
LogP4.30
Rot. Bonds8

About 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol

3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol (PubChem CID 129058066) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol.

Molecular Properties

Compound Name3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol
PubChem CID129058066
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol
SMILESOc1ccc2c(c1)NC(O)C(CCCCC[C@@H]1CC1CC1CC1)N2
InChIInChI=1S/C20H30N2O2/c23-16-8-9-17-19(12-16)22-20(24)18(21-17)5-3-1-2-4-14-11-15(14)10-13-6-7-13/h8-9,12-15,18,20-24H,1-7,10-11H2/t14-,15?,18?,20?/m1/s1
InChIKeyORMAISHZJMHMGW-JRWAHFEXSA-N
XLogP4.30
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol?
The IUPAC name of 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol (CID 129058066) is 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol.
What is the SMILES notation for 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol?
The canonical SMILES for 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol is Oc1ccc2c(c1)NC(O)C(CCCCC[C@@H]1CC1CC1CC1)N2.
What is the InChIKey of 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol?
The InChIKey is ORMAISHZJMHMGW-JRWAHFEXSA-N. The full InChI is InChI=1S/C20H30N2O2/c23-16-8-9-17-19(12-16)22-20(24)18(21-17)5-3-1-2-4-14-11-15(14)10-13-6-7-13/h8-9,12-15,18,20-24H,1-7,10-11H2/t14-,15?,18?,20?/m1/s1.
What are the key properties of 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol?
3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol has a molecular weight of 330.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-2-(cyclopropylmethyl)cyclopropyl]pentyl]-1,2,3,4-tetrahydroquinoxaline-2,7-diol is sourced from PubChem (CID 129058066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).