4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol

C33H40N6O2 — CID 142593815

IUPAC4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN(C)C)cc(CN2CCC(c3ccc4[nH]c(-c5ccnc6[nH]ncc56)c(C(C)C)c4c3)CC2)c1O
InChIInChI=1S/C33H40N6O2/c1-20(2)30-26-16-23(6-7-28(26)36-31(30)25-8-11-34-33-27(25)17-35-37-33)22-9-12-39(13-10-22)19-24-14-21(18-38(3)4)15-29(41-5)32(24)40/h6-8,11,14-17,20,22,36,40H,9-10,12-13,18-19H2,1-5H3,(H,34,35,37)
InChIKeyWSEGYNDFLLUAOD-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.39
Rot. Bonds8

About 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol

4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol (PubChem CID 142593815) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol
PubChem CID142593815
Molecular FormulaC33H40N6O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN(C)C)cc(CN2CCC(c3ccc4[nH]c(-c5ccnc6[nH]ncc56)c(C(C)C)c4c3)CC2)c1O
InChIInChI=1S/C33H40N6O2/c1-20(2)30-26-16-23(6-7-28(26)36-31(30)25-8-11-34-33-27(25)17-35-37-33)22-9-12-39(13-10-22)19-24-14-21(18-38(3)4)15-29(41-5)32(24)40/h6-8,11,14-17,20,22,36,40H,9-10,12-13,18-19H2,1-5H3,(H,34,35,37)
InChIKeyWSEGYNDFLLUAOD-UHFFFAOYSA-N
XLogP6.39
TPSA93.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol (CID 142593815) is 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol is COc1cc(CN(C)C)cc(CN2CCC(c3ccc4[nH]c(-c5ccnc6[nH]ncc56)c(C(C)C)c4c3)CC2)c1O.
What is the InChIKey of 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is WSEGYNDFLLUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-20(2)30-26-16-23(6-7-28(26)36-31(30)25-8-11-34-33-27(25)17-35-37-33)22-9-12-39(13-10-22)19-24-14-21(18-38(3)4)15-29(41-5)32(24)40/h6-8,11,14-17,20,22,36,40H,9-10,12-13,18-19H2,1-5H3,(H,34,35,37).
What are the key properties of 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol?
4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 552.72 g/mol, XLogP of 6.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-2-methoxy-6-[[4-[3-propan-2-yl-2-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-indol-5-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 142593815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).