methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C29H31N5O3 — CID 26228669

IUPACmethyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC3CCCCC3)cnc2n1Cc1ccccc1
InChIInChI=1S/C29H31N5O3/c1-37-29(36)26-25(33-28(35)22-13-8-14-30-17-22)24-15-23(31-16-20-9-4-2-5-10-20)18-32-27(24)34(26)19-21-11-6-3-7-12-21/h3,6-8,11-15,17-18,20,31H,2,4-5,9-10,16,19H2,1H3,(H,33,35)
InChIKeyBTUGRQOMFSQDCD-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.51
Rot. Bonds8

About methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26228669) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26228669
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Namemethyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC3CCCCC3)cnc2n1Cc1ccccc1
InChIInChI=1S/C29H31N5O3/c1-37-29(36)26-25(33-28(35)22-13-8-14-30-17-22)24-15-23(31-16-20-9-4-2-5-10-20)18-32-27(24)34(26)19-21-11-6-3-7-12-21/h3,6-8,11-15,17-18,20,31H,2,4-5,9-10,16,19H2,1H3,(H,33,35)
InChIKeyBTUGRQOMFSQDCD-UHFFFAOYSA-N
XLogP5.51
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26228669) is methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC3CCCCC3)cnc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BTUGRQOMFSQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-37-29(36)26-25(33-28(35)22-13-8-14-30-17-22)24-15-23(31-16-20-9-4-2-5-10-20)18-32-27(24)34(26)19-21-11-6-3-7-12-21/h3,6-8,11-15,17-18,20,31H,2,4-5,9-10,16,19H2,1H3,(H,33,35).
What are the key properties of methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26228669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).