methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H33N5O3 — CID 26223207

IUPACmethyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CCc1ccccn1
InChIInChI=1S/C28H33N5O3/c1-36-28(35)25-24(32-27(34)20-10-7-11-20)23-16-22(30-17-19-8-3-2-4-9-19)18-31-26(23)33(25)15-13-21-12-5-6-14-29-21/h2-3,5-6,12,14,16,18-20,30H,4,7-11,13,15,17H2,1H3,(H,32,34)/t19-/m1/s1
InChIKeyRCKNBTSQIZJUML-LJQANCHMSA-N
MW487.60 g/mol
LogP4.97
Rot. Bonds9

About methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26223207) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26223207
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Namemethyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCC2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CCc1ccccn1
InChIInChI=1S/C28H33N5O3/c1-36-28(35)25-24(32-27(34)20-10-7-11-20)23-16-22(30-17-19-8-3-2-4-9-19)18-31-26(23)33(25)15-13-21-12-5-6-14-29-21/h2-3,5-6,12,14,16,18-20,30H,4,7-11,13,15,17H2,1H3,(H,32,34)/t19-/m1/s1
InChIKeyRCKNBTSQIZJUML-LJQANCHMSA-N
XLogP4.97
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-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-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26223207) is methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC[C@@H]3CC=CCC3)cnc2n1CCc1ccccn1.
What is the InChIKey of methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RCKNBTSQIZJUML-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-36-28(35)25-24(32-27(34)20-10-7-11-20)23-16-22(30-17-19-8-3-2-4-9-19)18-31-26(23)33(25)15-13-21-12-5-6-14-29-21/h2-3,5-6,12,14,16,18-20,30H,4,7-11,13,15,17H2,1H3,(H,32,34)/t19-/m1/s1.
What are the key properties of methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclobutanecarbonylamino)-5-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(2-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26223207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).