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

C30H28ClN5O3 — CID 58087706

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)cn1
InChIInChI=1S/C30H28ClN5O3/c1-30(2,3)39-29(38)36(18-19-6-9-23(31)10-7-19)26-11-8-21(15-33-26)27(37)25-17-35-28-24(25)13-22(16-34-28)20-5-4-12-32-14-20/h4-17,27,37H,18H2,1-3H3,(H,34,35)
InChIKeyOSYDDNISJQPRTJ-UHFFFAOYSA-N
MW542.04 g/mol
LogP6.70
Rot. Bonds6

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

tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 58087706) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
PubChem CID58087706
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)cn1
InChIInChI=1S/C30H28ClN5O3/c1-30(2,3)39-29(38)36(18-19-6-9-23(31)10-7-19)26-11-8-21(15-33-26)27(37)25-17-35-28-24(25)13-22(16-34-28)20-5-4-12-32-14-20/h4-17,27,37H,18H2,1-3H3,(H,34,35)
InChIKeyOSYDDNISJQPRTJ-UHFFFAOYSA-N
XLogP6.70
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (CID 58087706) is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-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-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(-c4cccnc4)cc23)cn1.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The InChIKey is OSYDDNISJQPRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-30(2,3)39-29(38)36(18-19-6-9-23(31)10-7-19)26-11-8-21(15-33-26)27(37)25-17-35-28-24(25)13-22(16-34-28)20-5-4-12-32-14-20/h4-17,27,37H,18H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 542.04 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58087706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).