2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

C24H26ClN3O3S — CID 167541605

IUPAC2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(N(CC4CC4)C4CC(C)C4)nc3n(CC(=O)O)c12
InChIInChI=1S/C24H26ClN3O3S/c1-13-9-15(10-13)27(11-14-3-4-14)19-8-6-17-22(31)16-5-7-18(25)23(32-2)21(16)28(12-20(29)30)24(17)26-19/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,29,30)
InChIKeyFSKJPMILKAKNBY-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.02
Rot. Bonds7

About 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (PubChem CID 167541605) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
PubChem CID167541605
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(N(CC4CC4)C4CC(C)C4)nc3n(CC(=O)O)c12
InChIInChI=1S/C24H26ClN3O3S/c1-13-9-15(10-13)27(11-14-3-4-14)19-8-6-17-22(31)16-5-7-18(25)23(32-2)21(16)28(12-20(29)30)24(17)26-19/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,29,30)
InChIKeyFSKJPMILKAKNBY-UHFFFAOYSA-N
XLogP5.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The IUPAC name of 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (CID 167541605) is 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is CSc1c(Cl)ccc2c(=O)c3ccc(N(CC4CC4)C4CC(C)C4)nc3n(CC(=O)O)c12.
What is the InChIKey of 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The InChIKey is FSKJPMILKAKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-13-9-15(10-13)27(11-14-3-4-14)19-8-6-17-22(31)16-5-7-18(25)23(32-2)21(16)28(12-20(29)30)24(17)26-19/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid has a molecular weight of 472.01 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is sourced from PubChem (CID 167541605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).