6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H34N4O3 — CID 137090352

IUPAC6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C([C@H]1CCOC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(CC1CCCCC1)CC2
InChIInChI=1S/C23H34N4O3/c28-22-18-14-26(13-16-5-2-1-3-6-16)11-8-19(18)24-21(25-22)20-7-4-10-27(20)23(29)17-9-12-30-15-17/h16-17,20H,1-15H2,(H,24,25,28)/t17-,20-/m0/s1
InChIKeyBEXGEKOKCRXIII-PXNSSMCTSA-N
MW414.55 g/mol
LogP2.41
Rot. Bonds4

About 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137090352) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137090352
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C([C@H]1CCOC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(CC1CCCCC1)CC2
InChIInChI=1S/C23H34N4O3/c28-22-18-14-26(13-16-5-2-1-3-6-16)11-8-19(18)24-21(25-22)20-7-4-10-27(20)23(29)17-9-12-30-15-17/h16-17,20H,1-15H2,(H,24,25,28)/t17-,20-/m0/s1
InChIKeyBEXGEKOKCRXIII-PXNSSMCTSA-N
XLogP2.41
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[(3-methylthiophen-2-yl)methyl]-2-[1-(oxolane-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795898
6-[(3-methylthiophen-2-yl)methyl]-2-[(2R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136763426
6-(cyclohexylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681630
7-(cyclohexylmethyl)-2-[(2R)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136869359
2-[(2R)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681552
2-[(2R)-1-(cyclobutanecarbonyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774817
6-(2-cyclohexylacetyl)-2-(1-propanoylpyrrolidin-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796842
7-(cyclohexylmethyl)-2-[1-(1-ethylpyrazole-4-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136795754
6-(cyclohexylmethyl)-2-piperidin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one;dihydrochloride
CID 171688101
2-[(2S)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681545
2-[(2R)-1-(3-cyclopentylpropanoyl)piperidin-2-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774717
6-(cyclopentanecarbonyl)-2-[(2S)-1-[(2R)-oxolane-2-carbonyl]piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774696

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137090352) is 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C([C@H]1CCOC1)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(CC1CCCCC1)CC2.
What is the InChIKey of 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BEXGEKOKCRXIII-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H34N4O3/c28-22-18-14-26(13-16-5-2-1-3-6-16)11-8-19(18)24-21(25-22)20-7-4-10-27(20)23(29)17-9-12-30-15-17/h16-17,20H,1-15H2,(H,24,25,28)/t17-,20-/m0/s1.
What are the key properties of 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.55 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)-2-[(2S)-1-[(3S)-oxolane-3-carbonyl]pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137090352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).