N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine

C55H87FN10O6 — CID 155719146

IUPACN-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
SMILESC/C=N/C(C)=C(\C)c1ccc(CNC)cc1.C=O.CC.CC(C)(C)CC(=O)N1CCC(O)C1.CCCCNC(=O)CCCC(=O)Nc1cc2cc(-c3cncc(NC)c3C)c(F)cc2cn1.CNC.NC=O
InChIInChI=1S/C25H30FN5O2.C14H20N2.C10H19NO2.C2H7N.C2H6.CH3NO.CH2O/c1-4-5-9-29-24(32)7-6-8-25(33)31-23-12-17-10-19(21(26)11-18(17)13-30-23)20-14-28-15-22(27-3)16(20)2;1-5-16-12(3)11(2)14-8-6-13(7-9-14)10-15-4;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-3-2;1-2;2-1-3;1-2/h10-15,27H,4-9H2,1-3H3,(H,29,32)(H,30,31,33);5-9,15H,10H2,1-4H3;8,12H,4-7H2,1-3H3;3H,1-2H3;1-2H3;1H,(H2,2,3);1H2/b;12-11+,16-5+;;;;;
InChIKeyIZJVHTKEVVUIFO-LKEHSKEWSA-N
MW1003.36 g/mol
LogP8.85
Rot. Bonds15

About N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine

N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine (PubChem CID 155719146) has the molecular formula C55H87FN10O6 and a molecular weight of 1003.36 g/mol. Its IUPAC name is N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine.

Molecular Properties

Compound NameN-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
PubChem CID155719146
Molecular FormulaC55H87FN10O6
Molecular Weight1003.36 g/mol
Exact Mass1002.68
IUPAC NameN-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
SMILESC/C=N/C(C)=C(\C)c1ccc(CNC)cc1.C=O.CC.CC(C)(C)CC(=O)N1CCC(O)C1.CCCCNC(=O)CCCC(=O)Nc1cc2cc(-c3cncc(NC)c3C)c(F)cc2cn1.CNC.NC=O
InChIInChI=1S/C25H30FN5O2.C14H20N2.C10H19NO2.C2H7N.C2H6.CH3NO.CH2O/c1-4-5-9-29-24(32)7-6-8-25(33)31-23-12-17-10-19(21(26)11-18(17)13-30-23)20-14-28-15-22(27-3)16(20)2;1-5-16-12(3)11(2)14-8-6-13(7-9-14)10-15-4;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-3-2;1-2;2-1-3;1-2/h10-15,27H,4-9H2,1-3H3,(H,29,32)(H,30,31,33);5-9,15H,10H2,1-4H3;8,12H,4-7H2,1-3H3;3H,1-2H3;1-2H3;1H,(H2,2,3);1H2/b;12-11+,16-5+;;;;;
InChIKeyIZJVHTKEVVUIFO-LKEHSKEWSA-N
XLogP8.85
TPSA233.13 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001003.36
LogP ≤ 58.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine?
The IUPAC name of N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine (CID 155719146) is N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine.
What is the SMILES notation for N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine?
The canonical SMILES for N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine is C/C=N/C(C)=C(\C)c1ccc(CNC)cc1.C=O.CC.CC(C)(C)CC(=O)N1CCC(O)C1.CCCCNC(=O)CCCC(=O)Nc1cc2cc(-c3cncc(NC)c3C)c(F)cc2cn1.CNC.NC=O.
What is the InChIKey of N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine?
The InChIKey is IZJVHTKEVVUIFO-LKEHSKEWSA-N. The full InChI is InChI=1S/C25H30FN5O2.C14H20N2.C10H19NO2.C2H7N.C2H6.CH3NO.CH2O/c1-4-5-9-29-24(32)7-6-8-25(33)31-23-12-17-10-19(21(26)11-18(17)13-30-23)20-14-28-15-22(27-3)16(20)2;1-5-16-12(3)11(2)14-8-6-13(7-9-14)10-15-4;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-3-2;1-2;2-1-3;1-2/h10-15,27H,4-9H2,1-3H3,(H,29,32)(H,30,31,33);5-9,15H,10H2,1-4H3;8,12H,4-7H2,1-3H3;3H,1-2H3;1-2H3;1H,(H2,2,3);1H2/b;12-11+,16-5+;;;;;.
What are the key properties of N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine?
N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine has a molecular weight of 1003.36 g/mol, XLogP of 8.85, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[7-fluoro-6-[4-methyl-5-(methylamino)-3-pyridinyl]isoquinolin-3-yl]pentanediamide;ethane;1-[4-[(E)-3-(ethylideneamino)but-2-en-2-yl]phenyl]-N-methylmethanamine;formaldehyde;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine is sourced from PubChem (CID 155719146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).