tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate

C32H44N6O2 — CID 143290241

IUPACtert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2cccc3nc(CN4CCCC5CCc6cccnc6C54)cn23)CC1
InChIInChI=1S/C32H44N6O2/c1-32(2,3)40-31(39)34-20-23-8-6-17-36(19-15-23)28-12-4-11-27-35-26(22-38(27)28)21-37-18-7-10-25-14-13-24-9-5-16-33-29(24)30(25)37/h4-5,9,11-12,16,22-23,25,30H,6-8,10,13-15,17-21H2,1-3H3,(H,34,39)
InChIKeyCXXHBGKZYOAAAM-UHFFFAOYSA-N
MW544.74 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate (PubChem CID 143290241) has the molecular formula C32H44N6O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate
PubChem CID143290241
Molecular FormulaC32H44N6O2
Molecular Weight544.74 g/mol
Exact Mass544.35
IUPAC Nametert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2cccc3nc(CN4CCCC5CCc6cccnc6C54)cn23)CC1
InChIInChI=1S/C32H44N6O2/c1-32(2,3)40-31(39)34-20-23-8-6-17-36(19-15-23)28-12-4-11-27-35-26(22-38(27)28)21-37-18-7-10-25-14-13-24-9-5-16-33-29(24)30(25)37/h4-5,9,11-12,16,22-23,25,30H,6-8,10,13-15,17-21H2,1-3H3,(H,34,39)
InChIKeyCXXHBGKZYOAAAM-UHFFFAOYSA-N
XLogP5.76
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate (CID 143290241) is tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(c2cccc3nc(CN4CCCC5CCc6cccnc6C54)cn23)CC1.
What is the InChIKey of tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate?
The InChIKey is CXXHBGKZYOAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O2/c1-32(2,3)40-31(39)34-20-23-8-6-17-36(19-15-23)28-12-4-11-27-35-26(22-38(27)28)21-37-18-7-10-25-14-13-24-9-5-16-33-29(24)30(25)37/h4-5,9,11-12,16,22-23,25,30H,6-8,10,13-15,17-21H2,1-3H3,(H,34,39).
What are the key properties of tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate has a molecular weight of 544.74 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-ylmethyl)imidazo[1,2-a]pyridin-5-yl]azepan-4-yl]methyl]carbamate is sourced from PubChem (CID 143290241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).