3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

C30H31N7O — CID 58980067

IUPAC3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)CNCC5)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C30H31N7O/c1-4-37-18-26(28(35-37)20-7-9-23(10-8-20)33-30(38)36(2)3)24-12-14-32-29-25(24)16-27(34-29)21-6-5-19-11-13-31-17-22(19)15-21/h5-10,12,14-16,18,31H,4,11,13,17H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyZDIPEQGACSBPKC-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.52
Rot. Bonds5

About 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 58980067) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID58980067
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)CNCC5)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C30H31N7O/c1-4-37-18-26(28(35-37)20-7-9-23(10-8-20)33-30(38)36(2)3)24-12-14-32-29-25(24)16-27(34-29)21-6-5-19-11-13-31-17-22(19)15-21/h5-10,12,14-16,18,31H,4,11,13,17H2,1-3H3,(H,32,34)(H,33,38)
InChIKeyZDIPEQGACSBPKC-UHFFFAOYSA-N
XLogP5.52
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 58980067) is 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]c(-c4ccc5c(c4)CNCC5)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is ZDIPEQGACSBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c1-4-37-18-26(28(35-37)20-7-9-23(10-8-20)33-30(38)36(2)3)24-12-14-32-29-25(24)16-27(34-29)21-6-5-19-11-13-31-17-22(19)15-21/h5-10,12,14-16,18,31H,4,11,13,17H2,1-3H3,(H,32,34)(H,33,38).
What are the key properties of 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 505.63 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-ethyl-4-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 58980067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).