methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate

C25H26N6O3 — CID 169100191

IUPACmethyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate
SMILESCOC(=O)Nc1nccc2cc(NCc3ccnc(OC[C@H]4CCn5ccnc5C4)c3)ccc12
InChIInChI=1S/C25H26N6O3/c1-33-25(32)30-24-21-3-2-20(14-19(21)5-8-28-24)29-15-17-4-7-27-23(13-17)34-16-18-6-10-31-11-9-26-22(31)12-18/h2-5,7-9,11,13-14,18,29H,6,10,12,15-16H2,1H3,(H,28,30,32)/t18-/m0/s1
InChIKeyHGKZULAHWMHVSY-SFHVURJKSA-N
MW458.52 g/mol
LogP4.26
Rot. Bonds7

About methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate

methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate (PubChem CID 169100191) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate
PubChem CID169100191
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Namemethyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate
SMILESCOC(=O)Nc1nccc2cc(NCc3ccnc(OC[C@H]4CCn5ccnc5C4)c3)ccc12
InChIInChI=1S/C25H26N6O3/c1-33-25(32)30-24-21-3-2-20(14-19(21)5-8-28-24)29-15-17-4-7-27-23(13-17)34-16-18-6-10-31-11-9-26-22(31)12-18/h2-5,7-9,11,13-14,18,29H,6,10,12,15-16H2,1H3,(H,28,30,32)/t18-/m0/s1
InChIKeyHGKZULAHWMHVSY-SFHVURJKSA-N
XLogP4.26
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate?
The IUPAC name of methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate (CID 169100191) is methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate.
What is the SMILES notation for methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate?
The canonical SMILES for methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate is COC(=O)Nc1nccc2cc(NCc3ccnc(OC[C@H]4CCn5ccnc5C4)c3)ccc12.
What is the InChIKey of methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate?
The InChIKey is HGKZULAHWMHVSY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-33-25(32)30-24-21-3-2-20(14-19(21)5-8-28-24)29-15-17-4-7-27-23(13-17)34-16-18-6-10-31-11-9-26-22(31)12-18/h2-5,7-9,11,13-14,18,29H,6,10,12,15-16H2,1H3,(H,28,30,32)/t18-/m0/s1.
What are the key properties of methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate?
methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[[2-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methoxy]-4-pyridinyl]methylamino]isoquinolin-1-yl]carbamate is sourced from PubChem (CID 169100191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).