tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate

C30H32N4O3 — CID 171801795

IUPACtert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate
SMILESC#Cc1cncc2c(=O)n(Cc3ccc4cc(CN(CC5CCC5)C(=O)OC(C)(C)C)[nH]c4c3)ccc12
InChIInChI=1S/C30H32N4O3/c1-5-22-15-31-16-26-25(22)11-12-33(28(26)35)18-21-9-10-23-14-24(32-27(23)13-21)19-34(17-20-7-6-8-20)29(36)37-30(2,3)4/h1,9-16,20,32H,6-8,17-19H2,2-4H3
InChIKeyHOPRAVLWRFVKQX-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate

tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate (PubChem CID 171801795) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate
PubChem CID171801795
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Nametert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate
SMILESC#Cc1cncc2c(=O)n(Cc3ccc4cc(CN(CC5CCC5)C(=O)OC(C)(C)C)[nH]c4c3)ccc12
InChIInChI=1S/C30H32N4O3/c1-5-22-15-31-16-26-25(22)11-12-33(28(26)35)18-21-9-10-23-14-24(32-27(23)13-21)19-34(17-20-7-6-8-20)29(36)37-30(2,3)4/h1,9-16,20,32H,6-8,17-19H2,2-4H3
InChIKeyHOPRAVLWRFVKQX-UHFFFAOYSA-N
XLogP5.44
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate (CID 171801795) is tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate is C#Cc1cncc2c(=O)n(Cc3ccc4cc(CN(CC5CCC5)C(=O)OC(C)(C)C)[nH]c4c3)ccc12.
What is the InChIKey of tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate?
The InChIKey is HOPRAVLWRFVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-5-22-15-31-16-26-25(22)11-12-33(28(26)35)18-21-9-10-23-14-24(32-27(23)13-21)19-34(17-20-7-6-8-20)29(36)37-30(2,3)4/h1,9-16,20,32H,6-8,17-19H2,2-4H3.
What are the key properties of tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate?
tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclobutylmethyl)-N-[[6-[(5-ethynyl-1-oxo-2,7-naphthyridin-2-yl)methyl]-1H-indol-2-yl]methyl]carbamate is sourced from PubChem (CID 171801795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).