methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate

C22H29N3O4 — CID 118719595

IUPACmethyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIInChI=1S/C22H29N3O4/c1-15-8-10-17(11-9-15)24-21(27)18-14-16-6-5-12-23-20(16)25(22(18)28)13-4-3-7-19(26)29-2/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3,(H,24,27)
InChIKeyBIVRSHYFJKMMJA-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.05
Rot. Bonds7

About methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate

methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate (PubChem CID 118719595) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate
PubChem CID118719595
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21
InChIInChI=1S/C22H29N3O4/c1-15-8-10-17(11-9-15)24-21(27)18-14-16-6-5-12-23-20(16)25(22(18)28)13-4-3-7-19(26)29-2/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3,(H,24,27)
InChIKeyBIVRSHYFJKMMJA-UHFFFAOYSA-N
XLogP3.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate (CID 118719595) is methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate is COC(=O)CCCCn1c(=O)c(C(=O)NC2CCC(C)CC2)cc2cccnc21.
What is the InChIKey of methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate?
The InChIKey is BIVRSHYFJKMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-8-10-17(11-9-15)24-21(27)18-14-16-6-5-12-23-20(16)25(22(18)28)13-4-3-7-19(26)29-2/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3,(H,24,27).
What are the key properties of methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate?
methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate has a molecular weight of 399.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(4-methylcyclohexyl)carbamoyl]-2-oxo-1,8-naphthyridin-1-yl]pentanoate is sourced from PubChem (CID 118719595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).