1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide

C58H63F3N12O9 — CID 160909747

IUPAC1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
SMILESCC#Cc1cnc(NCC2NC(=O)[C@@H](F)[C@H]2C)c2cc(OC)c(C(N)=O)cc12.CC#Cc1cnc(NCC2NC(=O)[C@@H](F)[C@H]2CC)c2cc(OC)c(C(N)=O)cc12.COc1cc2c(NCC3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O
InChIInChI=1S/C21H23FN4O3.C20H21FN4O3.C17H19FN4O3/c1-4-6-11-9-24-20(25-10-16-12(5-2)18(22)21(28)26-16)14-8-17(29-3)15(19(23)27)7-13(11)14;1-4-5-11-8-23-19(24-9-15-10(2)17(21)20(27)25-15)13-7-16(28-3)14(18(22)26)6-12(11)13;1-8-12(22-17(24)14(8)18)7-21-16-10-6-13(25-2)11(15(19)23)5-9(10)3-4-20-16/h7-9,12,16,18H,5,10H2,1-3H3,(H2,23,27)(H,24,25)(H,26,28);6-8,10,15,17H,9H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);3-6,8,12,14H,7H2,1-2H3,(H2,19,23)(H,20,21)(H,22,24)/t12-,16?,18-;10-,15?,17-;8-,12?,14-/m000/s1
InChIKeySQPQDWAZXNDACT-ZAFLDZFPSA-N
MW1129.21 g/mol
LogP4.81
Rot. Bonds16

About 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide

1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide (PubChem CID 160909747) has the molecular formula C58H63F3N12O9 and a molecular weight of 1129.21 g/mol. Its IUPAC name is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
PubChem CID160909747
Molecular FormulaC58H63F3N12O9
Molecular Weight1129.21 g/mol
Exact Mass1128.48
IUPAC Name1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide
SMILESCC#Cc1cnc(NCC2NC(=O)[C@@H](F)[C@H]2C)c2cc(OC)c(C(N)=O)cc12.CC#Cc1cnc(NCC2NC(=O)[C@@H](F)[C@H]2CC)c2cc(OC)c(C(N)=O)cc12.COc1cc2c(NCC3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O
InChIInChI=1S/C21H23FN4O3.C20H21FN4O3.C17H19FN4O3/c1-4-6-11-9-24-20(25-10-16-12(5-2)18(22)21(28)26-16)14-8-17(29-3)15(19(23)27)7-13(11)14;1-4-5-11-8-23-19(24-9-15-10(2)17(21)20(27)25-15)13-7-16(28-3)14(18(22)26)6-12(11)13;1-8-12(22-17(24)14(8)18)7-21-16-10-6-13(25-2)11(15(19)23)5-9(10)3-4-20-16/h7-9,12,16,18H,5,10H2,1-3H3,(H2,23,27)(H,24,25)(H,26,28);6-8,10,15,17H,9H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);3-6,8,12,14H,7H2,1-2H3,(H2,19,23)(H,20,21)(H,22,24)/t12-,16?,18-;10-,15?,17-;8-,12?,14-/m000/s1
InChIKeySQPQDWAZXNDACT-ZAFLDZFPSA-N
XLogP4.81
TPSA319.02 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.21
LogP ≤ 54.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide
CID 142580637
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414016
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556
1-[[(2S,3S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 155582589
4-(3-amino-3-methylbut-1-ynyl)-1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 164787263
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-(2-pyrazin-2-ylethynyl)isoquinoline-6-carboxamide
CID 164787256
4-[3-(dimethylamino)-3-oxoprop-1-ynyl]-1-[2-[(2R,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 167095421
1-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylsulfanyl]-7-methoxy-4-[2-(4-methylcyclohexyl)ethynyl]isoquinoline-6-carboxamide
CID 155455499
5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-8-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxynaphthalene-2-carboxamide
CID 164787198
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-nitroisoquinoline-6-carboxamide
CID 126639307
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-propan-2-ylisoquinoline-6-carboxamide
CID 138727748
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxy-4-[2-(4-propan-2-ylcyclohexyl)ethynyl]isoquinoline-6-carboxamide;molecular hydrogen
CID 159546376

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide (CID 160909747) is 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide is CC#Cc1cnc(NCC2NC(=O)[C@@H](F)[C@H]2C)c2cc(OC)c(C(N)=O)cc12.CC#Cc1cnc(NCC2NC(=O)[C@@H](F)[C@H]2CC)c2cc(OC)c(C(N)=O)cc12.COc1cc2c(NCC3NC(=O)[C@@H](F)[C@H]3C)nccc2cc1C(N)=O.
What is the InChIKey of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
The InChIKey is SQPQDWAZXNDACT-ZAFLDZFPSA-N. The full InChI is InChI=1S/C21H23FN4O3.C20H21FN4O3.C17H19FN4O3/c1-4-6-11-9-24-20(25-10-16-12(5-2)18(22)21(28)26-16)14-8-17(29-3)15(19(23)27)7-13(11)14;1-4-5-11-8-23-19(24-9-15-10(2)17(21)20(27)25-15)13-7-16(28-3)14(18(22)26)6-12(11)13;1-8-12(22-17(24)14(8)18)7-21-16-10-6-13(25-2)11(15(19)23)5-9(10)3-4-20-16/h7-9,12,16,18H,5,10H2,1-3H3,(H2,23,27)(H,24,25)(H,26,28);6-8,10,15,17H,9H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27);3-6,8,12,14H,7H2,1-2H3,(H2,19,23)(H,20,21)(H,22,24)/t12-,16?,18-;10-,15?,17-;8-,12?,14-/m000/s1.
What are the key properties of 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide?
1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide has a molecular weight of 1129.21 g/mol, XLogP of 4.81, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxyisoquinoline-6-carboxamide;1-[[(3S,4S)-4-fluoro-3-methyl-5-oxopyrrolidin-2-yl]methylamino]-7-methoxy-4-prop-1-ynylisoquinoline-6-carboxamide is sourced from PubChem (CID 160909747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).