6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H25N7O3 — CID 136570766

IUPAC6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CCNC(=O)CCN(C(=O)C4=CCCC4)CC3)nc21
InChIInChI=1S/C19H25N7O3/c1-24-16-14(12-21-24)17(28)23-19(22-16)26-9-7-20-15(27)6-8-25(10-11-26)18(29)13-4-2-3-5-13/h4,12H,2-3,5-11H2,1H3,(H,20,27)(H,22,23,28)
InChIKeyKDYOBWSCILEUCP-UHFFFAOYSA-N
MW399.46 g/mol
LogP-0.08
Rot. Bonds2

About 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136570766) has the molecular formula C19H25N7O3 and a molecular weight of 399.46 g/mol. Its IUPAC name is 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136570766
Molecular FormulaC19H25N7O3
Molecular Weight399.46 g/mol
Exact Mass399.20
IUPAC Name6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CCNC(=O)CCN(C(=O)C4=CCCC4)CC3)nc21
InChIInChI=1S/C19H25N7O3/c1-24-16-14(12-21-24)17(28)23-19(22-16)26-9-7-20-15(27)6-8-25(10-11-26)18(29)13-4-2-3-5-13/h4,12H,2-3,5-11H2,1H3,(H,20,27)(H,22,23,28)
InChIKeyKDYOBWSCILEUCP-UHFFFAOYSA-N
XLogP-0.08
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136570766) is 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(N3CCNC(=O)CCN(C(=O)C4=CCCC4)CC3)nc21.
What is the InChIKey of 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KDYOBWSCILEUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3/c1-24-16-14(12-21-24)17(28)23-19(22-16)26-9-7-20-15(27)6-8-25(10-11-26)18(29)13-4-2-3-5-13/h4,12H,2-3,5-11H2,1H3,(H,20,27)(H,22,23,28).
What are the key properties of 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 399.46 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(cyclopentene-1-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136570766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).