methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C30H31N5O5 — CID 45163289

IUPACmethyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc4c(c3)OCCO4)cnc2n1CCc1ccccn1
InChIInChI=1S/C30H31N5O5/c1-38-30(37)27-26(34-29(36)20-5-4-6-20)23-16-22(32-17-19-8-9-24-25(15-19)40-14-13-39-24)18-33-28(23)35(27)12-10-21-7-2-3-11-31-21/h2-3,7-9,11,15-16,18,20,32H,4-6,10,12-14,17H2,1H3,(H,34,36)
InChIKeyBHLRJXCMUUCZMK-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.58
Rot. Bonds9

About methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163289) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45163289
Molecular FormulaC30H31N5O5
Molecular Weight541.61 g/mol
Exact Mass541.23
IUPAC Namemethyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc4c(c3)OCCO4)cnc2n1CCc1ccccn1
InChIInChI=1S/C30H31N5O5/c1-38-30(37)27-26(34-29(36)20-5-4-6-20)23-16-22(32-17-19-8-9-24-25(15-19)40-14-13-39-24)18-33-28(23)35(27)12-10-21-7-2-3-11-31-21/h2-3,7-9,11,15-16,18,20,32H,4-6,10,12-14,17H2,1H3,(H,34,36)
InChIKeyBHLRJXCMUUCZMK-UHFFFAOYSA-N
XLogP4.58
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163289) is methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc4c(c3)OCCO4)cnc2n1CCc1ccccn1.
What is the InChIKey of methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BHLRJXCMUUCZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-38-30(37)27-26(34-29(36)20-5-4-6-20)23-16-22(32-17-19-8-9-24-25(15-19)40-14-13-39-24)18-33-28(23)35(27)12-10-21-7-2-3-11-31-21/h2-3,7-9,11,15-16,18,20,32H,4-6,10,12-14,17H2,1H3,(H,34,36).
What are the key properties of methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutanecarbonylamino)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).