1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H27N7O — CID 135564899

IUPAC1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)/t15-,19-/m1/s1
InChIKeySNCRCEGCQVMUBS-DNVCBOLYSA-N
MW429.53 g/mol
LogP3.41
Rot. Bonds4

About 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135564899) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135564899
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)/t15-,19-/m1/s1
InChIKeySNCRCEGCQVMUBS-DNVCBOLYSA-N
XLogP3.41
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135564899) is 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SNCRCEGCQVMUBS-DNVCBOLYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)/t15-,19-/m1/s1.
What are the key properties of 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 429.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[(3S,4S)-4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135564899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).