1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C31H31FN6O2 — CID 146637297

IUPAC1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCNC1(C(O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(F)nc2)c2cnccc23)CC1
InChIInChI=1S/C31H31FN6O2/c1-33-31(9-10-31)29(40)37-14-11-30(12-15-37)23-8-13-34-18-25(23)38(28(30)39)19-24-27(21-6-7-26(32)36-17-21)22-5-3-2-4-20(22)16-35-24/h2-8,13,16-18,29,33,40H,9-12,14-15,19H2,1H3
InChIKeyMFERMWFFEMEQPL-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.78
Rot. Bonds6

About 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 146637297) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID146637297
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCNC1(C(O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(F)nc2)c2cnccc23)CC1
InChIInChI=1S/C31H31FN6O2/c1-33-31(9-10-31)29(40)37-14-11-30(12-15-37)23-8-13-34-18-25(23)38(28(30)39)19-24-27(21-6-7-26(32)36-17-21)22-5-3-2-4-20(22)16-35-24/h2-8,13,16-18,29,33,40H,9-12,14-15,19H2,1H3
InChIKeyMFERMWFFEMEQPL-UHFFFAOYSA-N
XLogP3.78
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 146637297) is 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is CNC1(C(O)N2CCC3(CC2)C(=O)N(Cc2ncc4ccccc4c2-c2ccc(F)nc2)c2cnccc23)CC1.
What is the InChIKey of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is MFERMWFFEMEQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-33-31(9-10-31)29(40)37-14-11-30(12-15-37)23-8-13-34-18-25(23)38(28(30)39)19-24-27(21-6-7-26(32)36-17-21)22-5-3-2-4-20(22)16-35-24/h2-8,13,16-18,29,33,40H,9-12,14-15,19H2,1H3.
What are the key properties of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 538.63 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-[hydroxy-[1-(methylamino)cyclopropyl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 146637297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).