2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione

C18H22N2O3 — CID 57429025

IUPAC2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(N)C(=O)[C@H](N)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-9(2)15(20)18(23)14(19)8-13-10(3)16(21)11-6-4-5-7-12(11)17(13)22/h4-7,9,14-15H,8,19-20H2,1-3H3/t14?,15-/m1/s1
InChIKeyDPJOSMPBCYMLIE-YSSOQSIOSA-N
MW314.38 g/mol
LogP1.65
Rot. Bonds5

About 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione

2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione (PubChem CID 57429025) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione
PubChem CID57429025
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(N)C(=O)[C@H](N)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-9(2)15(20)18(23)14(19)8-13-10(3)16(21)11-6-4-5-7-12(11)17(13)22/h4-7,9,14-15H,8,19-20H2,1-3H3/t14?,15-/m1/s1
InChIKeyDPJOSMPBCYMLIE-YSSOQSIOSA-N
XLogP1.65
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride
CID 157115941
(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
CID 68918611
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride
CID 68913429
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
ethane;2-(3,4,4,8,9,9-hexamethyldecyl)-3-methylnaphthalene-1,4-dione
CID 142867631
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
CID 155412099
2-methyl-3-propylinden-1-one
CID 10465047

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione (CID 57429025) is 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione is CC1=C(CC(N)C(=O)[C@H](N)C(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is DPJOSMPBCYMLIE-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-9(2)15(20)18(23)14(19)8-13-10(3)16(21)11-6-4-5-7-12(11)17(13)22/h4-7,9,14-15H,8,19-20H2,1-3H3/t14?,15-/m1/s1.
What are the key properties of 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione?
2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 314.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 57429025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).