2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C34H41ClN6O3 — CID 70293694

IUPAC2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(-c3ccc4c(c3)CN(C3CC3)CC4)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C34H41ClN6O3/c1-22-21-44-16-15-38(22)11-2-12-41-31-10-14-40(34(43)33(36)42)20-29(31)32(37-41)25-5-8-30(35)28(18-25)24-4-3-23-9-13-39(27-6-7-27)19-26(23)17-24/h3-5,8,17-18,22,27H,2,6-7,9-16,19-21H2,1H3,(H2,36,42)/t22-/m0/s1
InChIKeyOHAYHGMOOAHYQM-QFIPXVFZSA-N
MW617.19 g/mol
LogP3.87
Rot. Bonds7

About 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 70293694) has the molecular formula C34H41ClN6O3 and a molecular weight of 617.19 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID70293694
Molecular FormulaC34H41ClN6O3
Molecular Weight617.19 g/mol
Exact Mass616.29
IUPAC Name2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(-c3ccc4c(c3)CN(C3CC3)CC4)c2)c2c1CCN(C(=O)C(N)=O)C2
InChIInChI=1S/C34H41ClN6O3/c1-22-21-44-16-15-38(22)11-2-12-41-31-10-14-40(34(43)33(36)42)20-29(31)32(37-41)25-5-8-30(35)28(18-25)24-4-3-23-9-13-39(27-6-7-27)19-26(23)17-24/h3-5,8,17-18,22,27H,2,6-7,9-16,19-21H2,1H3,(H2,36,42)/t22-/m0/s1
InChIKeyOHAYHGMOOAHYQM-QFIPXVFZSA-N
XLogP3.87
TPSA96.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.19
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 70293694) is 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(-c3ccc4c(c3)CN(C3CC3)CC4)c2)c2c1CCN(C(=O)C(N)=O)C2.
What is the InChIKey of 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is OHAYHGMOOAHYQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H41ClN6O3/c1-22-21-44-16-15-38(22)11-2-12-41-31-10-14-40(34(43)33(36)42)20-29(31)32(37-41)25-5-8-30(35)28(18-25)24-4-3-23-9-13-39(27-6-7-27)19-26(23)17-24/h3-5,8,17-18,22,27H,2,6-7,9-16,19-21H2,1H3,(H2,36,42)/t22-/m0/s1.
What are the key properties of 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 617.19 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-7-yl)phenyl]-1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 70293694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).