methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C23H31N5O5 — CID 45160110

IUPACmethyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CC1CCCO1
InChIInChI=1S/C23H31N5O5/c1-14(29)25-20-19-11-17(26-16-6-8-27(9-7-16)15(2)30)12-24-22(19)28(21(20)23(31)32-3)13-18-5-4-10-33-18/h11-12,16,18,26H,4-10,13H2,1-3H3,(H,25,29)
InChIKeyZSBYCHPFNKIKRX-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.38
Rot. Bonds6

About methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45160110) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45160110
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Namemethyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CC1CCCO1
InChIInChI=1S/C23H31N5O5/c1-14(29)25-20-19-11-17(26-16-6-8-27(9-7-16)15(2)30)12-24-22(19)28(21(20)23(31)32-3)13-18-5-4-10-33-18/h11-12,16,18,26H,4-10,13H2,1-3H3,(H,25,29)
InChIKeyZSBYCHPFNKIKRX-UHFFFAOYSA-N
XLogP2.38
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45160110) is methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZSBYCHPFNKIKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-14(29)25-20-19-11-17(26-16-6-8-27(9-7-16)15(2)30)12-24-22(19)28(21(20)23(31)32-3)13-18-5-4-10-33-18/h11-12,16,18,26H,4-10,13H2,1-3H3,(H,25,29).
What are the key properties of methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[(1-acetylpiperidin-4-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45160110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).