N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide

C35H38N4O5S — CID 156777991

IUPACN-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
SMILESCOc1cc(C2=C[C@@](C)(S(=O)(=O)n3cc(-c4ccc(C(=O)N(C)CC(C)O)cc4)c4cccnc43)CC=C2)cc2c1CCNC2
InChIInChI=1S/C35H38N4O5S/c1-23(40)21-38(3)34(41)25-11-9-24(10-12-25)31-22-39(33-30(31)8-6-15-37-33)45(42,43)35(2)14-5-7-26(19-35)27-17-28-20-36-16-13-29(28)32(18-27)44-4/h5-12,15,17-19,22-23,36,40H,13-14,16,20-21H2,1-4H3/t23?,35-/m0/s1
InChIKeyWEUCKOWYFZJRPV-DKIKHZDKSA-N
MW626.78 g/mol
LogP4.79
Rot. Bonds8

About N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide

N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide (PubChem CID 156777991) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
PubChem CID156777991
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC NameN-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
SMILESCOc1cc(C2=C[C@@](C)(S(=O)(=O)n3cc(-c4ccc(C(=O)N(C)CC(C)O)cc4)c4cccnc43)CC=C2)cc2c1CCNC2
InChIInChI=1S/C35H38N4O5S/c1-23(40)21-38(3)34(41)25-11-9-24(10-12-25)31-22-39(33-30(31)8-6-15-37-33)45(42,43)35(2)14-5-7-26(19-35)27-17-28-20-36-16-13-29(28)32(18-27)44-4/h5-12,15,17-19,22-23,36,40H,13-14,16,20-21H2,1-4H3/t23?,35-/m0/s1
InChIKeyWEUCKOWYFZJRPV-DKIKHZDKSA-N
XLogP4.79
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The IUPAC name of N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide (CID 156777991) is N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide.
What is the SMILES notation for N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The canonical SMILES for N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide is COc1cc(C2=C[C@@](C)(S(=O)(=O)n3cc(-c4ccc(C(=O)N(C)CC(C)O)cc4)c4cccnc43)CC=C2)cc2c1CCNC2.
What is the InChIKey of N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The InChIKey is WEUCKOWYFZJRPV-DKIKHZDKSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-23(40)21-38(3)34(41)25-11-9-24(10-12-25)31-22-39(33-30(31)8-6-15-37-33)45(42,43)35(2)14-5-7-26(19-35)27-17-28-20-36-16-13-29(28)32(18-27)44-4/h5-12,15,17-19,22-23,36,40H,13-14,16,20-21H2,1-4H3/t23?,35-/m0/s1.
What are the key properties of N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide has a molecular weight of 626.78 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-4-[1-[(1S)-3-(5-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 156777991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).