tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate

C25H25Cl2IN4O3 — CID 89270258

IUPACtert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1=CC(I)C(Cl)C=C1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1
InChIInChI=1S/C25H25Cl2IN4O3/c1-25(2,3)35-24(34)32(13-14-6-8-18(26)19(28)11-14)20-9-7-16(22(27)31-20)21(33)17-12-30-23-15(17)5-4-10-29-23/h4-12,18-19,21,33H,13H2,1-3H3,(H,29,30)
InChIKeyZTMZCISOLBWXID-UHFFFAOYSA-N
MW627.31 g/mol
LogP6.34
Rot. Bonds5

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

tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate (PubChem CID 89270258) has the molecular formula C25H25Cl2IN4O3 and a molecular weight of 627.31 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate
PubChem CID89270258
Molecular FormulaC25H25Cl2IN4O3
Molecular Weight627.31 g/mol
Exact Mass626.03
IUPAC Nametert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1=CC(I)C(Cl)C=C1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1
InChIInChI=1S/C25H25Cl2IN4O3/c1-25(2,3)35-24(34)32(13-14-6-8-18(26)19(28)11-14)20-9-7-16(22(27)31-20)21(33)17-12-30-23-15(17)5-4-10-29-23/h4-12,18-19,21,33H,13H2,1-3H3,(H,29,30)
InChIKeyZTMZCISOLBWXID-UHFFFAOYSA-N
XLogP6.34
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.31
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate (CID 89270258) is tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate is CC(C)(C)OC(=O)N(CC1=CC(I)C(Cl)C=C1)c1ccc(C(O)c2c[nH]c3ncccc23)c(Cl)n1.
What is the InChIKey of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate?
The InChIKey is ZTMZCISOLBWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2IN4O3/c1-25(2,3)35-24(34)32(13-14-6-8-18(26)19(28)11-14)20-9-7-16(22(27)31-20)21(33)17-12-30-23-15(17)5-4-10-29-23/h4-12,18-19,21,33H,13H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate?
tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate has a molecular weight of 627.31 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate is sourced from PubChem (CID 89270258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).