benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid

C24H30N4O5 — CID 118036305

IUPACbenzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid
SMILESCOC(OC)c1nc2c(cc1CN1CC(N(Cc3ccccc3)C(=O)O)CC1=O)CCCN2
InChIInChI=1S/C24H30N4O5/c1-32-23(33-2)21-18(11-17-9-6-10-25-22(17)26-21)14-27-15-19(12-20(27)29)28(24(30)31)13-16-7-4-3-5-8-16/h3-5,7-8,11,19,23H,6,9-10,12-15H2,1-2H3,(H,25,26)(H,30,31)
InChIKeyISTMYTWMAIJTOL-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.01
Rot. Bonds8

About benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid

benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 118036305) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid
PubChem CID118036305
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Namebenzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid
SMILESCOC(OC)c1nc2c(cc1CN1CC(N(Cc3ccccc3)C(=O)O)CC1=O)CCCN2
InChIInChI=1S/C24H30N4O5/c1-32-23(33-2)21-18(11-17-9-6-10-25-22(17)26-21)14-27-15-19(12-20(27)29)28(24(30)31)13-16-7-4-3-5-8-16/h3-5,7-8,11,19,23H,6,9-10,12-15H2,1-2H3,(H,25,26)(H,30,31)
InChIKeyISTMYTWMAIJTOL-UHFFFAOYSA-N
XLogP3.01
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid (CID 118036305) is benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid is COC(OC)c1nc2c(cc1CN1CC(N(Cc3ccccc3)C(=O)O)CC1=O)CCCN2.
What is the InChIKey of benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is ISTMYTWMAIJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-32-23(33-2)21-18(11-17-9-6-10-25-22(17)26-21)14-27-15-19(12-20(27)29)28(24(30)31)13-16-7-4-3-5-8-16/h3-5,7-8,11,19,23H,6,9-10,12-15H2,1-2H3,(H,25,26)(H,30,31).
What are the key properties of benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid?
benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 454.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-[[2-(dimethoxymethyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-5-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118036305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).