2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C26H38N4O2 — CID 125018255

IUPAC2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc([C@H]2CCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1
InChIInChI=1S/C26H38N4O2/c1-18-22-12-13-23(31)30(16-19-8-4-2-5-9-19)25(22)28-24(27-18)21-14-15-29(17-21)26(32)20-10-6-3-7-11-20/h19-21H,2-17H2,1H3/t21-/m0/s1
InChIKeyXNMMZDMLWOTLGS-NRFANRHFSA-N
MW438.62 g/mol
LogP4.54
Rot. Bonds4

About 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 125018255) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID125018255
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc([C@H]2CCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1
InChIInChI=1S/C26H38N4O2/c1-18-22-12-13-23(31)30(16-19-8-4-2-5-9-19)25(22)28-24(27-18)21-14-15-29(17-21)26(32)20-10-6-3-7-11-20/h19-21H,2-17H2,1H3/t21-/m0/s1
InChIKeyXNMMZDMLWOTLGS-NRFANRHFSA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 125018255) is 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is Cc1nc([C@H]2CCN(C(=O)C3CCCCC3)C2)nc2c1CCC(=O)N2CC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XNMMZDMLWOTLGS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-18-22-12-13-23(31)30(16-19-8-4-2-5-9-19)25(22)28-24(27-18)21-14-15-29(17-21)26(32)20-10-6-3-7-11-20/h19-21H,2-17H2,1H3/t21-/m0/s1.
What are the key properties of 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 438.62 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-8-(cyclohexylmethyl)-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 125018255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).