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

C27H36N4O2 — CID 136860807

IUPAC7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc([C@H](C)C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-18-8-10-20(11-9-18)19(2)27(33)31-14-12-21(16-31)25-28-24-17-30(22-6-4-3-5-7-22)15-13-23(24)26(32)29-25/h8-11,19,21-22H,3-7,12-17H2,1-2H3,(H,28,29,32)/t19-,21+/m0/s1
InChIKeyCIMBPVAKFYYFRJ-PZJWPPBQSA-N
MW448.61 g/mol
LogP3.89
Rot. Bonds4

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

7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136860807) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136860807
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc([C@H](C)C(=O)N2CC[C@@H](c3nc4c(c(=O)[nH]3)CCN(C3CCCCC3)C4)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-18-8-10-20(11-9-18)19(2)27(33)31-14-12-21(16-31)25-28-24-17-30(22-6-4-3-5-7-22)15-13-23(24)26(32)29-25/h8-11,19,21-22H,3-7,12-17H2,1-2H3,(H,28,29,32)/t19-,21+/m0/s1
InChIKeyCIMBPVAKFYYFRJ-PZJWPPBQSA-N
XLogP3.89
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891612
7-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891595
7-cyclohexyl-2-[(2R)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891650
7-cyclohexyl-2-[(2S)-1-[(2S)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891652
7-cyclohexyl-2-[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774752
7-(cyclopropanecarbonyl)-2-[(2R)-1-[(2S)-2-(4-methylphenyl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860827
7-cyclopentyl-2-[(2R)-1-[2-(4-methylphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136860873
2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892041
6-cyclohexyl-2-[(2S)-1-(4-methylbenzoyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860787
7-cyclopentyl-2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136861055

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]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-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc([C@H](C)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-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CIMBPVAKFYYFRJ-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-18-8-10-20(11-9-18)19(2)27(33)31-14-12-21(16-31)25-28-24-17-30(22-6-4-3-5-7-22)15-13-23(24)26(32)29-25/h8-11,19,21-22H,3-7,12-17H2,1-2H3,(H,28,29,32)/t19-,21+/m0/s1.
What are the key properties of 7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-cyclohexyl-2-[(3R)-1-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.61 g/mol, XLogP of 3.89, 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-[(2S)-2-(4-methylphenyl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136860807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).