N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide

C41H47F2N5O6 — CID 170069085

IUPACN-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
SMILESCOc1cc(C(=C/N(C)C)/C(C)=C(/C)C=O)cc(OC)c1CN1Cc2ccc(-c3cccc(N(C=O)C4CCC(=O)NC4=O)c3N(C)C)cc2C(F)(F)C1
InChIInChI=1S/C41H47F2N5O6/c1-25(22-49)26(2)31(20-45(3)4)29-17-36(53-7)32(37(18-29)54-8)21-47-19-28-13-12-27(16-33(28)41(42,43)23-47)30-10-9-11-34(39(30)46(5)6)48(24-50)35-14-15-38(51)44-40(35)52/h9-13,16-18,20,22,24,35H,14-15,19,21,23H2,1-8H3,(H,44,51,52)/b26-25-,31-20+
InChIKeyULAYTNOAYUQDHC-ZQEAMVNWSA-N
MW743.85 g/mol
LogP5.75
Rot. Bonds13

About N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide

N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide (PubChem CID 170069085) has the molecular formula C41H47F2N5O6 and a molecular weight of 743.85 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
PubChem CID170069085
Molecular FormulaC41H47F2N5O6
Molecular Weight743.85 g/mol
Exact Mass743.35
IUPAC NameN-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
SMILESCOc1cc(C(=C/N(C)C)/C(C)=C(/C)C=O)cc(OC)c1CN1Cc2ccc(-c3cccc(N(C=O)C4CCC(=O)NC4=O)c3N(C)C)cc2C(F)(F)C1
InChIInChI=1S/C41H47F2N5O6/c1-25(22-49)26(2)31(20-45(3)4)29-17-36(53-7)32(37(18-29)54-8)21-47-19-28-13-12-27(16-33(28)41(42,43)23-47)30-10-9-11-34(39(30)46(5)6)48(24-50)35-14-15-38(51)44-40(35)52/h9-13,16-18,20,22,24,35H,14-15,19,21,23H2,1-8H3,(H,44,51,52)/b26-25-,31-20+
InChIKeyULAYTNOAYUQDHC-ZQEAMVNWSA-N
XLogP5.75
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
The IUPAC name of N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide (CID 170069085) is N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
The canonical SMILES for N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide is COc1cc(C(=C/N(C)C)/C(C)=C(/C)C=O)cc(OC)c1CN1Cc2ccc(-c3cccc(N(C=O)C4CCC(=O)NC4=O)c3N(C)C)cc2C(F)(F)C1.
What is the InChIKey of N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
The InChIKey is ULAYTNOAYUQDHC-ZQEAMVNWSA-N. The full InChI is InChI=1S/C41H47F2N5O6/c1-25(22-49)26(2)31(20-45(3)4)29-17-36(53-7)32(37(18-29)54-8)21-47-19-28-13-12-27(16-33(28)41(42,43)23-47)30-10-9-11-34(39(30)46(5)6)48(24-50)35-14-15-38(51)44-40(35)52/h9-13,16-18,20,22,24,35H,14-15,19,21,23H2,1-8H3,(H,44,51,52)/b26-25-,31-20+.
What are the key properties of N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?
N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide has a molecular weight of 743.85 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-[2-[[4-[(1Z,3Z)-1-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-4,4-difluoro-1,3-dihydroisoquinolin-6-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide is sourced from PubChem (CID 170069085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).