2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile

C27H26N6O — CID 91500190

IUPAC2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2[nH]cc(Cc3nccc4ccccc34)c(=O)c21
InChIInChI=1S/C27H26N6O/c1-2-3-13-33-25-24(22(15-28)27(33)32-12-6-8-20(29)17-32)31-16-19(26(25)34)14-23-21-9-5-4-7-18(21)10-11-30-23/h4-5,7,9-11,16,20H,6,8,12-14,17,29H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyCPTVYKGLPWDMIX-FQEVSTJZSA-N
MW450.55 g/mol
LogP3.29
Rot. Bonds4

About 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile

2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 91500190) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID91500190
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2[nH]cc(Cc3nccc4ccccc34)c(=O)c21
InChIInChI=1S/C27H26N6O/c1-2-3-13-33-25-24(22(15-28)27(33)32-12-6-8-20(29)17-32)31-16-19(26(25)34)14-23-21-9-5-4-7-18(21)10-11-30-23/h4-5,7,9-11,16,20H,6,8,12-14,17,29H2,1H3,(H,31,34)/t20-/m0/s1
InChIKeyCPTVYKGLPWDMIX-FQEVSTJZSA-N
XLogP3.29
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 91500190) is 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile is CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2[nH]cc(Cc3nccc4ccccc34)c(=O)c21.
What is the InChIKey of 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is CPTVYKGLPWDMIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N6O/c1-2-3-13-33-25-24(22(15-28)27(33)32-12-6-8-20(29)17-32)31-16-19(26(25)34)14-23-21-9-5-4-7-18(21)10-11-30-23/h4-5,7,9-11,16,20H,6,8,12-14,17,29H2,1H3,(H,31,34)/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile?
2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 450.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopiperidin-1-yl]-1-but-2-ynyl-6-(isoquinolin-1-ylmethyl)-7-oxo-4H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 91500190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).