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

C25H29N5O3 — CID 136774914

IUPAC7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)CCc3cn(C)c4ccccc34)[nH]c2=O)C1
InChIInChI=1S/C25H29N5O3/c1-16(31)29-13-11-19-20(15-29)26-24(27-25(19)33)22-8-5-12-30(22)23(32)10-9-17-14-28(2)21-7-4-3-6-18(17)21/h3-4,6-7,14,22H,5,8-13,15H2,1-2H3,(H,26,27,33)/t22-/m0/s1
InChIKeyULTHLOVXTZLIAH-QFIPXVFZSA-N
MW447.54 g/mol
LogP2.46
Rot. Bonds4

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

7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774914) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136774914
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)CCc3cn(C)c4ccccc34)[nH]c2=O)C1
InChIInChI=1S/C25H29N5O3/c1-16(31)29-13-11-19-20(15-29)26-24(27-25(19)33)22-8-5-12-30(22)23(32)10-9-17-14-28(2)21-7-4-3-6-18(17)21/h3-4,6-7,14,22H,5,8-13,15H2,1-2H3,(H,26,27,33)/t22-/m0/s1
InChIKeyULTHLOVXTZLIAH-QFIPXVFZSA-N
XLogP2.46
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136763403
2-[(2S)-1-butanoylpyrrolidin-2-yl]-7-(pyridine-4-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892221
7-butanoyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892307
7-acetyl-2-[(2R)-1-(2-cyclohexylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774883
7-acetyl-2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796874
7-acetyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774910
7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136775030
2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796911
7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774936
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
7-cyclopentyl-2-[1-(3-phenylpropanoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796482

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136774914) is 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(nc([C@@H]3CCCN3C(=O)CCc3cn(C)c4ccccc34)[nH]c2=O)C1.
What is the InChIKey of 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ULTHLOVXTZLIAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16(31)29-13-11-19-20(15-29)26-24(27-25(19)33)22-8-5-12-30(22)23(32)10-9-17-14-28(2)21-7-4-3-6-18(17)21/h3-4,6-7,14,22H,5,8-13,15H2,1-2H3,(H,26,27,33)/t22-/m0/s1.
What are the key properties of 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 447.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-[(2S)-1-[3-(1-methylindol-3-yl)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).