4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one

C31H36F2N6O2 — CID 169153028

IUPAC4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one
SMILESCOC1C=C(CN(Cc2c3n(c4cc(F)c(F)cc4c2=O)C(C)CC3)C2CCCN(c3ccc(N)nc3)C2)C=CN1
InChIInChI=1S/C31H36F2N6O2/c1-19-5-7-27-24(31(40)23-13-25(32)26(33)14-28(23)39(19)27)18-38(16-20-9-10-35-30(12-20)41-2)22-4-3-11-37(17-22)21-6-8-29(34)36-15-21/h6,8-10,12-15,19,22,30,35H,3-5,7,11,16-18H2,1-2H3,(H2,34,36)
InChIKeyJZFMHTDEBSPWPK-UHFFFAOYSA-N
MW562.67 g/mol
LogP4.25
Rot. Bonds7

About 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one

4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one (PubChem CID 169153028) has the molecular formula C31H36F2N6O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one.

Molecular Properties

Compound Name4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one
PubChem CID169153028
Molecular FormulaC31H36F2N6O2
Molecular Weight562.67 g/mol
Exact Mass562.29
IUPAC Name4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one
SMILESCOC1C=C(CN(Cc2c3n(c4cc(F)c(F)cc4c2=O)C(C)CC3)C2CCCN(c3ccc(N)nc3)C2)C=CN1
InChIInChI=1S/C31H36F2N6O2/c1-19-5-7-27-24(31(40)23-13-25(32)26(33)14-28(23)39(19)27)18-38(16-20-9-10-35-30(12-20)41-2)22-4-3-11-37(17-22)21-6-8-29(34)36-15-21/h6,8-10,12-15,19,22,30,35H,3-5,7,11,16-18H2,1-2H3,(H2,34,36)
InChIKeyJZFMHTDEBSPWPK-UHFFFAOYSA-N
XLogP4.25
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-1-methyl-[1,3]thiazolo[3,2-a]quinolin-5-one;methanethione
CID 169153386
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-6-hydroxy-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930371
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-pyridin-4-yl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 175930395
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7,8-difluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 170241296
5-[[11-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]-methylamino]pentanal
CID 169153214
7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one
CID 167364040
3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-6-methyl-8,11,13-trioxa-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),3,9(16),10(14)-tetraen-2-one
CID 169152748
3-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-6-[3-(methylamino)piperidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one;hydrochloride
CID 175930353
butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate
CID 175804197
methyl N-[2-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl]carbamate
CID 175855487
11-[[[(3S)-1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-4-pyridinyl)methyl]amino]methyl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-10-one
CID 176549688
2-bromo-1-methyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one
CID 155737973

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one?
The IUPAC name of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one (CID 169153028) is 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one.
What is the SMILES notation for 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one?
The canonical SMILES for 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one is COC1C=C(CN(Cc2c3n(c4cc(F)c(F)cc4c2=O)C(C)CC3)C2CCCN(c3ccc(N)nc3)C2)C=CN1.
What is the InChIKey of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one?
The InChIKey is JZFMHTDEBSPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O2/c1-19-5-7-27-24(31(40)23-13-25(32)26(33)14-28(23)39(19)27)18-38(16-20-9-10-35-30(12-20)41-2)22-4-3-11-37(17-22)21-6-8-29(34)36-15-21/h6,8-10,12-15,19,22,30,35H,3-5,7,11,16-18H2,1-2H3,(H2,34,36).
What are the key properties of 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one?
4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one has a molecular weight of 562.67 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(6-amino-3-pyridinyl)piperidin-3-yl]-[(2-methoxy-1,2-dihydropyridin-4-yl)methyl]amino]methyl]-7,8-difluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]quinolin-5-one is sourced from PubChem (CID 169153028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).