methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H32N4O4 — CID 26227209

IUPACmethyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-17(2)28-20-14-21-22(29-25(31)19-11-13-34-16-19)23(26(32)33-3)30(24(21)27-15-20)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,19,28H,7,10-13,16H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyFFWXTYCRPXQWJN-LJQANCHMSA-N
MW464.57 g/mol
LogP4.25
Rot. Bonds9

About methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26227209) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26227209
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namemethyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-17(2)28-20-14-21-22(29-25(31)19-11-13-34-16-19)23(26(32)33-3)30(24(21)27-15-20)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,19,28H,7,10-13,16H2,1-3H3,(H,29,31)/t19-/m1/s1
InChIKeyFFWXTYCRPXQWJN-LJQANCHMSA-N
XLogP4.25
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26227209) is methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCCc1ccccc1.
What is the InChIKey of methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FFWXTYCRPXQWJN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)28-20-14-21-22(29-25(31)19-11-13-34-16-19)23(26(32)33-3)30(24(21)27-15-20)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,19,28H,7,10-13,16H2,1-3H3,(H,29,31)/t19-/m1/s1.
What are the key properties of methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R)-oxolane-3-carbonyl]amino]-1-(3-phenylpropyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26227209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).