N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

C26H33N5O4 — CID 53043191

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H33N5O4/c1-4-31-24-23(18(2)28-31)29(17-22(32)27-14-13-19-9-6-5-7-10-19)26(34)30(25(24)33)16-20-11-8-12-21(15-20)35-3/h8-9,11-12,15H,4-7,10,13-14,16-17H2,1-3H3,(H,27,32)
InChIKeyWHDMQZLANLMMHK-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.75
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 53043191) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID53043191
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C26H33N5O4/c1-4-31-24-23(18(2)28-31)29(17-22(32)27-14-13-19-9-6-5-7-10-19)26(34)30(25(24)33)16-20-11-8-12-21(15-20)35-3/h8-9,11-12,15H,4-7,10,13-14,16-17H2,1-3H3,(H,27,32)
InChIKeyWHDMQZLANLMMHK-UHFFFAOYSA-N
XLogP2.75
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050874
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110407479
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 43916356
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 38007399
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050880
N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043192
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030487
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 46259328
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53050618
1-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]imidazolidine-2,4,5-trione
CID 60581705

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 53043191) is N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is CCn1nc(C)c2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2CC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is WHDMQZLANLMMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-4-31-24-23(18(2)28-31)29(17-22(32)27-14-13-19-9-6-5-7-10-19)26(34)30(25(24)33)16-20-11-8-12-21(15-20)35-3/h8-9,11-12,15H,4-7,10,13-14,16-17H2,1-3H3,(H,27,32).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 479.58 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53043191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).