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

C25H38N4O3 — CID 136766619

IUPAC7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOC1CCC(C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)CC1
InChIInChI=1S/C25H38N4O3/c1-32-20-9-7-17(8-10-20)25(31)29-13-11-18(15-29)23-26-22-16-28(19-5-3-2-4-6-19)14-12-21(22)24(30)27-23/h17-20H,2-16H2,1H3,(H,26,27,30)/t17?,18-,20?/m1/s1
InChIKeyRALVANCGTIJBAH-QPIRBTGLSA-N
MW442.60 g/mol
LogP2.98
Rot. Bonds4

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

7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136766619) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136766619
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOC1CCC(C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)CC1
InChIInChI=1S/C25H38N4O3/c1-32-20-9-7-17(8-10-20)25(31)29-13-11-18(15-29)23-26-22-16-28(19-5-3-2-4-6-19)14-12-21(22)24(30)27-23/h17-20H,2-16H2,1H3,(H,26,27,30)/t17?,18-,20?/m1/s1
InChIKeyRALVANCGTIJBAH-QPIRBTGLSA-N
XLogP2.98
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-Methoxycyclohexanecarbonyl)-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136253576
2-[(3S)-1-(4-methoxycyclohexanecarbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136676471
2-[(3R)-1-(4-methoxycyclohexanecarbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136676472
7-cyclopentyl-2-[(2S)-1-(4-methoxycyclohexanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676484
7-cyclopentyl-2-[(2R)-1-(4-methoxycyclohexanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676485
7-(cyclopropanecarbonyl)-2-[(2S)-1-(4-methoxycyclohexanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676492
7-(cyclopropanecarbonyl)-2-[(2R)-1-(4-methoxycyclohexanecarbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136676493
2-[(2S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766611
2-[(2R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766612
7-cyclopentyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766617
7-cyclopentyl-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766618
7-cyclohexyl-2-[(3S)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766620

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136766619) is 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)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-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COC1CCC(C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)CC1.
What is the InChIKey of 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RALVANCGTIJBAH-QPIRBTGLSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-32-20-9-7-17(8-10-20)25(31)29-13-11-18(15-29)23-26-22-16-28(19-5-3-2-4-6-19)14-12-21(22)24(30)27-23/h17-20H,2-16H2,1H3,(H,26,27,30)/t17?,18-,20?/m1/s1.
What are the key properties of 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 442.60 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-[(3R)-1-(4-methoxycyclohexanecarbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136766619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).