1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one

C27H27N3O2 — CID 175614008

IUPAC1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one
SMILESC=C1C=CC(=O)N1c1c(C)cc(Cc2cc(C)c(N3C(=C)C=CC3=O)c(NC)c2)cc1C
InChIInChI=1S/C27H27N3O2/c1-16-11-21(12-17(2)26(16)29-19(4)7-9-24(29)31)14-22-13-18(3)27(23(15-22)28-6)30-20(5)8-10-25(30)32/h7-13,15,28H,4-5,14H2,1-3,6H3
InChIKeyPOMAXHGVDJYDQG-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.08
Rot. Bonds5

About 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one

1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one (PubChem CID 175614008) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one
PubChem CID175614008
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one
SMILESC=C1C=CC(=O)N1c1c(C)cc(Cc2cc(C)c(N3C(=C)C=CC3=O)c(NC)c2)cc1C
InChIInChI=1S/C27H27N3O2/c1-16-11-21(12-17(2)26(16)29-19(4)7-9-24(29)31)14-22-13-18(3)27(23(15-22)28-6)30-20(5)8-10-25(30)32/h7-13,15,28H,4-5,14H2,1-3,6H3
InChIKeyPOMAXHGVDJYDQG-UHFFFAOYSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one?
The IUPAC name of 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one (CID 175614008) is 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one.
What is the SMILES notation for 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one?
The canonical SMILES for 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one is C=C1C=CC(=O)N1c1c(C)cc(Cc2cc(C)c(N3C(=C)C=CC3=O)c(NC)c2)cc1C.
What is the InChIKey of 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one?
The InChIKey is POMAXHGVDJYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-16-11-21(12-17(2)26(16)29-19(4)7-9-24(29)31)14-22-13-18(3)27(23(15-22)28-6)30-20(5)8-10-25(30)32/h7-13,15,28H,4-5,14H2,1-3,6H3.
What are the key properties of 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one?
1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one has a molecular weight of 425.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-[[3-methyl-5-(methylamino)-4-(2-methylidene-5-oxopyrrol-1-yl)phenyl]methyl]phenyl]-5-methylidenepyrrol-2-one is sourced from PubChem (CID 175614008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).