tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate

C27H28N6O4 — CID 69317001

IUPACtert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2cnc3cccnc3c21
InChIInChI=1S/C27H28N6O4/c1-27(2,3)37-26(36)29-12-6-7-14-32-21(16-33-24(34)17-9-4-5-10-18(17)25(33)35)31-20-15-30-19-11-8-13-28-22(19)23(20)32/h4-5,8-11,13,15H,6-7,12,14,16H2,1-3H3,(H,29,36)
InChIKeyKYGMPSSUBMSJOP-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.08
Rot. Bonds7

About tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate

tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate (PubChem CID 69317001) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate
PubChem CID69317001
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Nametert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2cnc3cccnc3c21
InChIInChI=1S/C27H28N6O4/c1-27(2,3)37-26(36)29-12-6-7-14-32-21(16-33-24(34)17-9-4-5-10-18(17)25(33)35)31-20-15-30-19-11-8-13-28-22(19)23(20)32/h4-5,8-11,13,15H,6-7,12,14,16H2,1-3H3,(H,29,36)
InChIKeyKYGMPSSUBMSJOP-UHFFFAOYSA-N
XLogP4.08
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate (CID 69317001) is tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2cnc3cccnc3c21.
What is the InChIKey of tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate?
The InChIKey is KYGMPSSUBMSJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-27(2,3)37-26(36)29-12-6-7-14-32-21(16-33-24(34)17-9-4-5-10-18(17)25(33)35)31-20-15-30-19-11-8-13-28-22(19)23(20)32/h4-5,8-11,13,15H,6-7,12,14,16H2,1-3H3,(H,29,36).
What are the key properties of tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate?
tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(1,3-dioxoisoindol-2-yl)methyl]imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]carbamate is sourced from PubChem (CID 69317001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).