tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide

C51H64N8O12 — CID 139485183

IUPACtert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCOC1(c2cc(OCCC(C)O)cc(-c3c[nH]c4cnc(NC(C)=O)cc34)n2)CCOC1.COC1(c2cc(OCCC(C)O)cc(-c3cn(C(=O)OC(C)(C)C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C28H36N4O7.C23H28N4O5/c1-17(33)7-9-38-19-11-22(31-24(12-19)28(36-6)8-10-37-16-28)21-15-32(26(35)39-27(3,4)5)23-14-29-25(13-20(21)23)30-18(2)34;1-14(28)4-6-32-16-8-19(27-21(9-16)23(30-3)5-7-31-13-23)18-11-24-20-12-25-22(10-17(18)20)26-15(2)29/h11-15,17,33H,7-10,16H2,1-6H3,(H,29,30,34);8-12,14,24,28H,4-7,13H2,1-3H3,(H,25,26,29)
InChIKeyYWNOOWZSXDXJQJ-UHFFFAOYSA-N
MW981.12 g/mol
LogP7.25
Rot. Bonds16

About tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide

tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 139485183) has the molecular formula C51H64N8O12 and a molecular weight of 981.12 g/mol. Its IUPAC name is tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound Nametert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID139485183
Molecular FormulaC51H64N8O12
Molecular Weight981.12 g/mol
Exact Mass980.46
IUPAC Nametert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCOC1(c2cc(OCCC(C)O)cc(-c3c[nH]c4cnc(NC(C)=O)cc34)n2)CCOC1.COC1(c2cc(OCCC(C)O)cc(-c3cn(C(=O)OC(C)(C)C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C28H36N4O7.C23H28N4O5/c1-17(33)7-9-38-19-11-22(31-24(12-19)28(36-6)8-10-37-16-28)21-15-32(26(35)39-27(3,4)5)23-14-29-25(13-20(21)23)30-18(2)34;1-14(28)4-6-32-16-8-19(27-21(9-16)23(30-3)5-7-31-13-23)18-11-24-20-12-25-22(10-17(18)20)26-15(2)29/h11-15,17,33H,7-10,16H2,1-6H3,(H,29,30,34);8-12,14,24,28H,4-7,13H2,1-3H3,(H,25,26,29)
InChIKeyYWNOOWZSXDXJQJ-UHFFFAOYSA-N
XLogP7.25
TPSA252.62 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.12
LogP ≤ 57.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 139485183) is tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide is COC1(c2cc(OCCC(C)O)cc(-c3c[nH]c4cnc(NC(C)=O)cc34)n2)CCOC1.COC1(c2cc(OCCC(C)O)cc(-c3cn(C(=O)OC(C)(C)C)c4cnc(NC(C)=O)cc34)n2)CCOC1.
What is the InChIKey of tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is YWNOOWZSXDXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7.C23H28N4O5/c1-17(33)7-9-38-19-11-22(31-24(12-19)28(36-6)8-10-37-16-28)21-15-32(26(35)39-27(3,4)5)23-14-29-25(13-20(21)23)30-18(2)34;1-14(28)4-6-32-16-8-19(27-21(9-16)23(30-3)5-7-31-13-23)18-11-24-20-12-25-22(10-17(18)20)26-15(2)29/h11-15,17,33H,7-10,16H2,1-6H3,(H,29,30,34);8-12,14,24,28H,4-7,13H2,1-3H3,(H,25,26,29).
What are the key properties of tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide?
tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 981.12 g/mol, XLogP of 7.25, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetamido-3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate;N-[3-[4-(3-hydroxybutoxy)-6-(3-methoxyoxolan-3-yl)-2-pyridinyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 139485183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).