tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate

C26H29ClN4O4 — CID 69119055

IUPACtert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate
SMILESCOC1=C(C(O)c2c[nH]c3ncccc23)C=CC(Cc2ccc(Cl)cc2)(NC(=O)OC(C)(C)C)N1
InChIInChI=1S/C26H29ClN4O4/c1-25(2,3)35-24(33)31-26(14-16-7-9-17(27)10-8-16)12-11-19(23(30-26)34-4)21(32)20-15-29-22-18(20)6-5-13-28-22/h5-13,15,21,30,32H,14H2,1-4H3,(H,28,29)(H,31,33)
InChIKeyALQGCOZVFXHVNQ-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate

tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate (PubChem CID 69119055) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate
PubChem CID69119055
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Nametert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate
SMILESCOC1=C(C(O)c2c[nH]c3ncccc23)C=CC(Cc2ccc(Cl)cc2)(NC(=O)OC(C)(C)C)N1
InChIInChI=1S/C26H29ClN4O4/c1-25(2,3)35-24(33)31-26(14-16-7-9-17(27)10-8-16)12-11-19(23(30-26)34-4)21(32)20-15-29-22-18(20)6-5-13-28-22/h5-13,15,21,30,32H,14H2,1-4H3,(H,28,29)(H,31,33)
InChIKeyALQGCOZVFXHVNQ-UHFFFAOYSA-N
XLogP4.73
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate (CID 69119055) is tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate is COC1=C(C(O)c2c[nH]c3ncccc23)C=CC(Cc2ccc(Cl)cc2)(NC(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate?
The InChIKey is ALQGCOZVFXHVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-25(2,3)35-24(33)31-26(14-16-7-9-17(27)10-8-16)12-11-19(23(30-26)34-4)21(32)20-15-29-22-18(20)6-5-13-28-22/h5-13,15,21,30,32H,14H2,1-4H3,(H,28,29)(H,31,33).
What are the key properties of tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate?
tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate has a molecular weight of 497.00 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-6-methoxy-1H-pyridin-2-yl]carbamate is sourced from PubChem (CID 69119055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).