tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid

C25H31N3O4 — CID 122583290

IUPACtert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCC(CC3CC3)N(C(=O)O)C(C)(C)C)ccc21
InChIInChI=1S/C25H31N3O4/c1-15-22-20(10-11-26-15)19-9-8-18(13-21(19)27(5)23(22)29)32-14-17(12-16-6-7-16)28(24(30)31)25(2,3)4/h8-11,13,16-17H,6-7,12,14H2,1-5H3,(H,30,31)
InChIKeyWSCWETFBJITBSM-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid

tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid (PubChem CID 122583290) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid
PubChem CID122583290
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCC(CC3CC3)N(C(=O)O)C(C)(C)C)ccc21
InChIInChI=1S/C25H31N3O4/c1-15-22-20(10-11-26-15)19-9-8-18(13-21(19)27(5)23(22)29)32-14-17(12-16-6-7-16)28(24(30)31)25(2,3)4/h8-11,13,16-17H,6-7,12,14H2,1-5H3,(H,30,31)
InChIKeyWSCWETFBJITBSM-UHFFFAOYSA-N
XLogP4.72
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid (CID 122583290) is tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid is Cc1nccc2c1c(=O)n(C)c1cc(OCC(CC3CC3)N(C(=O)O)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid?
The InChIKey is WSCWETFBJITBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-15-22-20(10-11-26-15)19-9-8-18(13-21(19)27(5)23(22)29)32-14-17(12-16-6-7-16)28(24(30)31)25(2,3)4/h8-11,13,16-17H,6-7,12,14H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid?
tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid has a molecular weight of 437.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-cyclopropyl-3-(4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypropan-2-yl]carbamic acid is sourced from PubChem (CID 122583290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).