(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

C29H37N5O3 — CID 91455445

IUPAC(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
SMILESCCc1cc(CC[C@@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIInChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m0/s1
InChIKeyRENHTAUUKHODED-PEFOLFAWSA-N
MW503.65 g/mol
LogP4.50
Rot. Bonds8

About (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

(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 (PubChem CID 91455445) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91455445
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name(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
SMILESCCc1cc(CC[C@@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1
InChIInChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m0/s1
InChIKeyRENHTAUUKHODED-PEFOLFAWSA-N
XLogP4.50
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(CC[C@@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1.
What is the InChIKey of (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?
The InChIKey is RENHTAUUKHODED-PEFOLFAWSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,24H,5-12,16-17H2,1-4H3/t24?,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.65 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91455445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).