2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H33N5O2 — CID 136681577

IUPAC2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1
InChIInChI=1S/C25H33N5O2/c31-23(13-18-5-2-1-3-6-18)30-12-8-20(16-30)24-27-22-17-29(11-9-21(22)25(32)28-24)15-19-7-4-10-26-14-19/h4,7,10,14,18,20H,1-3,5-6,8-9,11-13,15-17H2,(H,27,28,32)/t20-/m1/s1
InChIKeyJQZAVSOPFKVFDE-HXUWFJFHSA-N
MW435.57 g/mol
LogP3.01
Rot. Bonds5

About 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681577) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136681577
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1
InChIInChI=1S/C25H33N5O2/c31-23(13-18-5-2-1-3-6-18)30-12-8-20(16-30)24-27-22-17-29(11-9-21(22)25(32)28-24)15-19-7-4-10-26-14-19/h4,7,10,14,18,20H,1-3,5-6,8-9,11-13,15-17H2,(H,27,28,32)/t20-/m1/s1
InChIKeyJQZAVSOPFKVFDE-HXUWFJFHSA-N
XLogP3.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-(2-phenylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682084
2-[(3S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158780
2-[1-(3-cyclopentylpropanoyl)pyrrolidin-3-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797218
2-[(3S)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860745
7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774752
2-[(3R)-1-[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]pyrrolidin-3-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766630
2-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797067
2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850794
2-[1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796709
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681577) is 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(Cc2cccnc2)C3)C1.
What is the InChIKey of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JQZAVSOPFKVFDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N5O2/c31-23(13-18-5-2-1-3-6-18)30-12-8-20(16-30)24-27-22-17-29(11-9-21(22)25(32)28-24)15-19-7-4-10-26-14-19/h4,7,10,14,18,20H,1-3,5-6,8-9,11-13,15-17H2,(H,27,28,32)/t20-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 435.57 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).