2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C25H29FN4O2 — CID 137158784

IUPAC2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccccc1F)N1CCc2c(nc([C@@H]3CCN(C[C@@H]4CC=CCC4)C3)[nH]c2=O)C1
InChIInChI=1S/C25H29FN4O2/c26-21-9-5-4-8-19(21)25(32)30-13-11-20-22(16-30)27-23(28-24(20)31)18-10-12-29(15-18)14-17-6-2-1-3-7-17/h1-2,4-5,8-9,17-18H,3,6-7,10-16H2,(H,27,28,31)/t17-,18-/m1/s1
InChIKeyDSJRLLXGMSUEIF-QZTJIDSGSA-N
MW436.53 g/mol
LogP3.25
Rot. Bonds4

About 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137158784) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137158784
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccccc1F)N1CCc2c(nc([C@@H]3CCN(C[C@@H]4CC=CCC4)C3)[nH]c2=O)C1
InChIInChI=1S/C25H29FN4O2/c26-21-9-5-4-8-19(21)25(32)30-13-11-20-22(16-30)27-23(28-24(20)31)18-10-12-29(15-18)14-17-6-2-1-3-7-17/h1-2,4-5,8-9,17-18H,3,6-7,10-16H2,(H,27,28,31)/t17-,18-/m1/s1
InChIKeyDSJRLLXGMSUEIF-QZTJIDSGSA-N
XLogP3.25
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158783
6-(cyclohex-3-en-1-ylmethyl)-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918837
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888273
2-[1-(2-fluorobenzoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795630
2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
CID 136851146
2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
CID 136851145
2-[1-(cyclohex-3-ene-1-carbonyl)pyrrolidin-2-yl]-7-[(2-fluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795751
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
[4-(cyclohex-3-en-1-ylmethyl)piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4741651
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 873466
2-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796048
7-(cyclopropanecarbonyl)-2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797039

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137158784) is 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1ccccc1F)N1CCc2c(nc([C@@H]3CCN(C[C@@H]4CC=CCC4)C3)[nH]c2=O)C1.
What is the InChIKey of 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DSJRLLXGMSUEIF-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H29FN4O2/c26-21-9-5-4-8-19(21)25(32)30-13-11-20-22(16-30)27-23(28-24(20)31)18-10-12-29(15-18)14-17-6-2-1-3-7-17/h1-2,4-5,8-9,17-18H,3,6-7,10-16H2,(H,27,28,31)/t17-,18-/m1/s1.
What are the key properties of 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 436.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137158784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).