tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate

C26H27ClN4O3 — CID 59506890

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C26H27ClN4O3/c1-26(2,3)34-25(32)31(16-17-7-10-19(27)11-8-17)22-12-9-18(14-29-22)23(33-4)21-15-30-24-20(21)6-5-13-28-24/h5-15,23H,16H2,1-4H3,(H,28,30)
InChIKeyOWWHFDDBOVWULQ-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 59506890) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
PubChem CID59506890
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C26H27ClN4O3/c1-26(2,3)34-25(32)31(16-17-7-10-19(27)11-8-17)22-12-9-18(14-29-22)23(33-4)21-15-30-24-20(21)6-5-13-28-24/h5-15,23H,16H2,1-4H3,(H,28,30)
InChIKeyOWWHFDDBOVWULQ-UHFFFAOYSA-N
XLogP6.29
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate 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 tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (CID 59506890) is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is COC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The InChIKey is OWWHFDDBOVWULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-26(2,3)34-25(32)31(16-17-7-10-19(27)11-8-17)22-12-9-18(14-29-22)23(33-4)21-15-30-24-20(21)6-5-13-28-24/h5-15,23H,16H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 478.98 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 59506890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).