6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

C27H32N4O5 — CID 91319469

IUPAC6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)c(OC)c1
InChIInChI=1S/C27H32N4O5/c1-17-15-28-26-29-24(30-31(26)16-17)13-21-22(32)14-27(36-25(21)33,19-6-4-5-7-19)11-10-18-8-9-20(34-2)12-23(18)35-3/h8-9,12,15-16,19,21H,4-7,10-11,13-14H2,1-3H3
InChIKeyQPTHRCNVJRMROL-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.69
Rot. Bonds8

About 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 91319469) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
PubChem CID91319469
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)c(OC)c1
InChIInChI=1S/C27H32N4O5/c1-17-15-28-26-29-24(30-31(26)16-17)13-21-22(32)14-27(36-25(21)33,19-6-4-5-7-19)11-10-18-8-9-20(34-2)12-23(18)35-3/h8-9,12,15-16,19,21H,4-7,10-11,13-14H2,1-3H3
InChIKeyQPTHRCNVJRMROL-UHFFFAOYSA-N
XLogP3.69
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-cyclopentyl-6-[2-(5-ethyl-4-hydroxy-2-methoxyphenyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)oxane-2,4-dione
CID 91433475
3-acetyl-6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
CID 16728838
6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
CID 16728700
(6S)-6-cyclopentyl-6-[2-(2,6-diethyl-4-pyridinyl)ethyl]-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
CID 91455445
2-cyclopentyl-2-[2-(2-ethyl-5-propoxy-4-pyridinyl)ethyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
CID 54723979
methyl 4-[2-[2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]benzoate
CID 102263191
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(5-ethyl-2-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 91266414
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-[5-ethyl-4-hydroxy-2-(2-methylpropoxy)phenyl]ethyl]oxane-2,4-dione
CID 91492486
1-[4-[2-[2-cyclopentyl-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile;methane
CID 159702114
2-cyclopentyl-2-[[3-fluoro-4-(2-isocyanopropan-2-yl)phenoxy]methyl]-4-hydroxy-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3H-pyran-6-one
CID 58762753
6-cyclopentyl-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-6-[2-(2-ethyl-6-propan-2-yl-4-pyridinyl)ethyl]oxane-2,4-dione
CID 90966259
2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
CID 142828012

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 91319469) is 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ncc(C)cn4n3)C(=O)O2)c(OC)c1.
What is the InChIKey of 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
The InChIKey is QPTHRCNVJRMROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-17-15-28-26-29-24(30-31(26)16-17)13-21-22(32)14-27(36-25(21)33,19-6-4-5-7-19)11-10-18-8-9-20(34-2)12-23(18)35-3/h8-9,12,15-16,19,21H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 492.58 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).