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

C25H38N4O2 — CID 136774752

IUPAC7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1
InChIInChI=1S/C25H38N4O2/c30-23(15-18-7-3-1-4-8-18)29-13-11-19(16-29)24-26-22-17-28(20-9-5-2-6-10-20)14-12-21(22)25(31)27-24/h18-20H,1-17H2,(H,26,27,31)/t19-/m1/s1
InChIKeyVYKBLEKZNOKEIC-LJQANCHMSA-N
MW426.61 g/mol
LogP3.75
Rot. Bonds4

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

7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774752) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136774752
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1
InChIInChI=1S/C25H38N4O2/c30-23(15-18-7-3-1-4-8-18)29-13-11-19(16-29)24-26-22-17-28(20-9-5-2-6-10-20)14-12-21(22)25(31)27-24/h18-20H,1-17H2,(H,26,27,31)/t19-/m1/s1
InChIKeyVYKBLEKZNOKEIC-LJQANCHMSA-N
XLogP3.75
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681577
7-cyclohexyl-2-[(3R)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774990
7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860807
7-cyclohexyl-2-[(2S)-1-(cyclopropanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774792
7-cyclohexyl-2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774794
6-cyclopentyl-2-[(3S)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850300
6-cyclopentyl-2-[(3R)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891613
7-acetyl-2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774883
2-[(2R)-1-benzoylpiperidin-2-yl]-7-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681996
7-(cyclohexylmethyl)-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865778

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136774752) is 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(CC1CCCCC1)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(C2CCCCC2)C3)C1.
What is the InChIKey of 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VYKBLEKZNOKEIC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H38N4O2/c30-23(15-18-7-3-1-4-8-18)29-13-11-19(16-29)24-26-22-17-28(20-9-5-2-6-10-20)14-12-21(22)25(31)27-24/h18-20H,1-17H2,(H,26,27,31)/t19-/m1/s1.
What are the key properties of 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 426.61 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).