2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H34N4O3 — CID 136774756

IUPAC2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)CC3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C24H34N4O3/c29-21(14-16-6-2-1-3-7-16)28-12-5-4-8-20(28)22-25-19-15-27(24(31)17-9-10-17)13-11-18(19)23(30)26-22/h16-17,20H,1-15H2,(H,25,26,30)/t20-/m0/s1
InChIKeyZOHNSANSJQUNPI-FQEVSTJZSA-N
MW426.56 g/mol
LogP3.09
Rot. Bonds4

About 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136774756) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136774756
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)CC3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C24H34N4O3/c29-21(14-16-6-2-1-3-7-16)28-12-5-4-8-20(28)22-25-19-15-27(24(31)17-9-10-17)13-11-18(19)23(30)26-22/h16-17,20H,1-15H2,(H,25,26,30)/t20-/m0/s1
InChIKeyZOHNSANSJQUNPI-FQEVSTJZSA-N
XLogP3.09
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136774756) is 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCc2c(nc([C@@H]3CCCCN3C(=O)CC3CCCCC3)[nH]c2=O)C1.
What is the InChIKey of 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ZOHNSANSJQUNPI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N4O3/c29-21(14-16-6-2-1-3-7-16)28-12-5-4-8-20(28)22-25-19-15-27(24(31)17-9-10-17)13-11-18(19)23(30)26-22/h16-17,20H,1-15H2,(H,25,26,30)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 426.56 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-cyclohexylacetyl)piperidin-2-yl]-7-(cyclopropanecarbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136774756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).