1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone

C28H35N7O3 — CID 118396097

IUPAC1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone
SMILESCC1CN(c2cccc3c2CN(C(=O)CN2CCOCC2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C28H35N7O3/c1-21-16-32(10-11-35(21)27(37)19-34-20-30-24-5-3-8-29-28(24)34)25-6-2-4-22-7-9-33(17-23(22)25)26(36)18-31-12-14-38-15-13-31/h2-6,8,20-21H,7,9-19H2,1H3
InChIKeyYBUQBXOHSNZEMB-UHFFFAOYSA-N
MW517.63 g/mol
LogP1.39
Rot. Bonds5

About 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone

1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone (PubChem CID 118396097) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone
PubChem CID118396097
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone
SMILESCC1CN(c2cccc3c2CN(C(=O)CN2CCOCC2)CC3)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C28H35N7O3/c1-21-16-32(10-11-35(21)27(37)19-34-20-30-24-5-3-8-29-28(24)34)25-6-2-4-22-7-9-33(17-23(22)25)26(36)18-31-12-14-38-15-13-31/h2-6,8,20-21H,7,9-19H2,1H3
InChIKeyYBUQBXOHSNZEMB-UHFFFAOYSA-N
XLogP1.39
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone (CID 118396097) is 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone is CC1CN(c2cccc3c2CN(C(=O)CN2CCOCC2)CC3)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone?
The InChIKey is YBUQBXOHSNZEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-21-16-32(10-11-35(21)27(37)19-34-20-30-24-5-3-8-29-28(24)34)25-6-2-4-22-7-9-33(17-23(22)25)26(36)18-31-12-14-38-15-13-31/h2-6,8,20-21H,7,9-19H2,1H3.
What are the key properties of 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone?
1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 517.63 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 118396097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).