2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione

C22H32N2O3 — CID 142438306

IUPAC2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(NCC(C)C)C(=O)C([C@@H]2C=C(C)CCC2)=C(N=O)C1=O
InChIInChI=1S/C22H32N2O3/c1-5-6-7-11-17-19(23-13-14(2)3)22(26)18(20(24-27)21(17)25)16-10-8-9-15(4)12-16/h12,14,16,23H,5-11,13H2,1-4H3/t16-/m0/s1
InChIKeyWNZAMVAUFPJSLH-INIZCTEOSA-N
MW372.51 g/mol
LogP4.99
Rot. Bonds9

About 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione

2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 142438306) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID142438306
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=C(NCC(C)C)C(=O)C([C@@H]2C=C(C)CCC2)=C(N=O)C1=O
InChIInChI=1S/C22H32N2O3/c1-5-6-7-11-17-19(23-13-14(2)3)22(26)18(20(24-27)21(17)25)16-10-8-9-15(4)12-16/h12,14,16,23H,5-11,13H2,1-4H3/t16-/m0/s1
InChIKeyWNZAMVAUFPJSLH-INIZCTEOSA-N
XLogP4.99
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118465215
4-hydroxy-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 126581927
4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118465242
4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 135244474
5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 144945863
4-ethenyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentyl-N-propan-2-ylcyclohexa-1,4-dien-1-amine
CID 156825398
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-amino-N-[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]sulfonylpropanamide
CID 155576141
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
N-methyl-5-(3-methylcyclohex-2-en-1-yl)-3,6-dimethylidene-2-pentylcyclohexa-1,4-dien-1-amine;prop-1-ene
CID 156825393
CID 164591569
CID 164591569

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 142438306) is 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=C(NCC(C)C)C(=O)C([C@@H]2C=C(C)CCC2)=C(N=O)C1=O.
What is the InChIKey of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WNZAMVAUFPJSLH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-6-7-11-17-19(23-13-14(2)3)22(26)18(20(24-27)21(17)25)16-10-8-9-15(4)12-16/h12,14,16,23H,5-11,13H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142438306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).