4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C33H36N6O4 — CID 71230822

IUPAC4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(N5CCc6cc(C(C)(C)O)ccc6C5=O)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C33H36N6O4/c1-33(2,43)22-8-9-23-21(16-22)12-15-39(31(23)41)28-7-5-6-24(26(28)18-40)29-25-17-27(36-30(25)35-19-34-29)20-10-13-38(14-11-20)32(42)37(3)4/h5-10,16-17,19,40,43H,11-15,18H2,1-4H3,(H,34,35,36)
InChIKeySZMBVFYZJRXDCM-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.32
Rot. Bonds5

About 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71230822) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID71230822
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(N5CCc6cc(C(C)(C)O)ccc6C5=O)c4CO)ncnc3[nH]2)CC1
InChIInChI=1S/C33H36N6O4/c1-33(2,43)22-8-9-23-21(16-22)12-15-39(31(23)41)28-7-5-6-24(26(28)18-40)29-25-17-27(36-30(25)35-19-34-29)20-10-13-38(14-11-20)32(42)37(3)4/h5-10,16-17,19,40,43H,11-15,18H2,1-4H3,(H,34,35,36)
InChIKeySZMBVFYZJRXDCM-UHFFFAOYSA-N
XLogP4.32
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide 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 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71230822) is 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(N5CCc6cc(C(C)(C)O)ccc6C5=O)c4CO)ncnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is SZMBVFYZJRXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-33(2,43)22-8-9-23-21(16-22)12-15-39(31(23)41)28-7-5-6-24(26(28)18-40)29-25-17-27(36-30(25)35-19-34-29)20-10-13-38(14-11-20)32(42)37(3)4/h5-10,16-17,19,40,43H,11-15,18H2,1-4H3,(H,34,35,36).
What are the key properties of 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 580.69 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(hydroxymethyl)-3-[6-(2-hydroxypropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71230822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).