N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide

C21H26N4O2 — CID 22334914

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
SMILESO=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)NCCC1=CCCCC1
InChIInChI=1S/C21H26N4O2/c26-19(22-11-10-15-6-2-1-3-7-15)13-25-14-23-20-17(21(25)27)12-16-8-4-5-9-18(16)24-20/h6,12,14H,1-5,7-11,13H2,(H,22,26)
InChIKeyQPWAUEWZGVRPDY-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.68
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide (PubChem CID 22334914) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
PubChem CID22334914
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
SMILESO=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)NCCC1=CCCCC1
InChIInChI=1S/C21H26N4O2/c26-19(22-11-10-15-6-2-1-3-7-15)13-25-14-23-20-17(21(25)27)12-16-8-4-5-9-18(16)24-20/h6,12,14H,1-5,7-11,13H2,(H,22,26)
InChIKeyQPWAUEWZGVRPDY-UHFFFAOYSA-N
XLogP2.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 2138499
2-(7-oxo-2,4,6-triazatricyclo[8.5.0.03,8]pentadeca-1,3(8),4,9-tetraen-6-yl)acetic acid
CID 53213449
2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid
CID 53213448
N-[(2-methoxyphenyl)methyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 50800496
N-(3-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 50800523
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-methyl-4-oxoquinazolin-3-yl)acetamide
CID 71894588
N-(4-bromo-2-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577830
N-(3-chloro-4-fluorophenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide
CID 22577823
N-[2-(4-chlorophenyl)ethyl]-2-[(7S)-7-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl]acetamide
CID 92892750
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926892
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182035
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-fluorophenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50841528

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide (CID 22334914) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide is O=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide?
The InChIKey is QPWAUEWZGVRPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-19(22-11-10-15-6-2-1-3-7-15)13-25-14-23-20-17(21(25)27)12-16-8-4-5-9-18(16)24-20/h6,12,14H,1-5,7-11,13H2,(H,22,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide has a molecular weight of 366.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetamide is sourced from PubChem (CID 22334914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).