2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide

C25H35N5O3 — CID 124987056

IUPAC2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
SMILESCC(=O)NC1(CC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)CCCCC1
InChIInChI=1S/C25H35N5O3/c1-19(31)28-24(9-4-3-5-10-24)15-23(32)29(2)17-25(33)11-6-14-30(18-25)22-8-13-27-21-7-12-26-16-20(21)22/h7-8,12-13,16,33H,3-6,9-11,14-15,17-18H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyOCXJKNPMQWALCD-RUZDIDTESA-N
MW453.59 g/mol
LogP2.65
Rot. Bonds6

About 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide

2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide (PubChem CID 124987056) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
PubChem CID124987056
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
SMILESCC(=O)NC1(CC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)CCCCC1
InChIInChI=1S/C25H35N5O3/c1-19(31)28-24(9-4-3-5-10-24)15-23(32)29(2)17-25(33)11-6-14-30(18-25)22-8-13-27-21-7-12-26-16-20(21)22/h7-8,12-13,16,33H,3-6,9-11,14-15,17-18H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyOCXJKNPMQWALCD-RUZDIDTESA-N
XLogP2.65
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide (CID 124987056) is 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide is CC(=O)NC1(CC(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)CCCCC1.
What is the InChIKey of 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide?
The InChIKey is OCXJKNPMQWALCD-RUZDIDTESA-N. The full InChI is InChI=1S/C25H35N5O3/c1-19(31)28-24(9-4-3-5-10-24)15-23(32)29(2)17-25(33)11-6-14-30(18-25)22-8-13-27-21-7-12-26-16-20(21)22/h7-8,12-13,16,33H,3-6,9-11,14-15,17-18H2,1-2H3,(H,28,31)/t25-/m1/s1.
What are the key properties of 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide?
2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide has a molecular weight of 453.59 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetamidocyclohexyl)-N-[[(3S)-3-hydroxy-1-(1,6-naphthyridin-4-yl)piperidin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 124987056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).