N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

C24H30N4O5 — CID 139464452

IUPACN-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(OCC[C@@H](C)O)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C24H30N4O5/c1-15(29)5-7-33-17-9-20(27-22(10-17)24(31-4)6-8-32-14-24)19-13-28(3)21-12-25-23(11-18(19)21)26-16(2)30/h9-13,15,29H,5-8,14H2,1-4H3,(H,25,26,30)/t15-,24+/m1/s1
InChIKeyVUXHACNAFHQYGS-MYYSRTQBSA-N
MW454.53 g/mol
LogP3.01
Rot. Bonds8

About N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide

N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (PubChem CID 139464452) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
PubChem CID139464452
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide
SMILESCO[C@@]1(c2cc(OCC[C@@H](C)O)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIInChI=1S/C24H30N4O5/c1-15(29)5-7-33-17-9-20(27-22(10-17)24(31-4)6-8-32-14-24)19-13-28(3)21-12-25-23(11-18(19)21)26-16(2)30/h9-13,15,29H,5-8,14H2,1-4H3,(H,25,26,30)/t15-,24+/m1/s1
InChIKeyVUXHACNAFHQYGS-MYYSRTQBSA-N
XLogP3.01
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The IUPAC name of N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide (CID 139464452) is N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide.
What is the SMILES notation for N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The canonical SMILES for N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is CO[C@@]1(c2cc(OCC[C@@H](C)O)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1.
What is the InChIKey of N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
The InChIKey is VUXHACNAFHQYGS-MYYSRTQBSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15(29)5-7-33-17-9-20(27-22(10-17)24(31-4)6-8-32-14-24)19-13-28(3)21-12-25-23(11-18(19)21)26-16(2)30/h9-13,15,29H,5-8,14H2,1-4H3,(H,25,26,30)/t15-,24+/m1/s1.
What are the key properties of N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide?
N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3R)-3-hydroxybutoxy]-6-[(3R)-3-methoxyoxolan-3-yl]-2-pyridinyl]-1-methylpyrrolo[2,3-c]pyridin-5-yl]acetamide is sourced from PubChem (CID 139464452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).