N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide

About N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide

N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 69213565) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name	N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID	69213565
Molecular Formula	C30H29N5O3
Molecular Weight	507.59 g/mol
Exact Mass	507.23
IUPAC Name	N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILES	COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3nn(-c4ccccc4)nc3C)cc1)NC(C)(C)C2
InChI	InChI=1S/C30H29N5O3/c1-19-28(34-35(33-19)23-8-6-5-7-9-23)29(37)31-22-13-10-20(11-14-22)27(36)17-26-25-16-24(38-4)15-12-21(25)18-30(2,3)32-26/h5-17,32H,18H2,1-4H3,(H,31,37)/b26-17-
InChIKey	UAFYTBNJJMEQDJ-ONUIUJJFSA-N
XLogP	4.98
TPSA	98.14 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?

The IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 69213565) is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide.

What is the SMILES notation for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?

The canonical SMILES for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)c3nn(-c4ccccc4)nc3C)cc1)NC(C)(C)C2.

What is the InChIKey of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?

The InChIKey is UAFYTBNJJMEQDJ-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-19-28(34-35(33-19)23-8-6-5-7-9-23)29(37)31-22-13-10-20(11-14-22)27(36)17-26-25-16-24(38-4)15-12-21(25)18-30(2,3)32-26/h5-17,32H,18H2,1-4H3,(H,31,37)/b26-17-.

What are the key properties of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide?

N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 69213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).