N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide

C29H30N8O4 — CID 95370523

About N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide (PubChem CID 95370523) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
• PubChem CID: 95370523
• Molecular Formula: C29H30N8O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
• SMILES: COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N/N=C\c4ccc(N(C)C)cc4)cc1)N(C)CC3)OCO2
• InChI: InChI=1S/C29H30N8O4/c1-35(2)21-9-5-18(6-10-21)16-30-32-29(38)19-7-11-22(12-8-19)37-28(31-33-34-37)25-24-20(13-14-36(25)3)15-23-26(27(24)39-4)41-17-40-23/h5-12,15-16,25H,13-14,17H2,1-4H3,(H,32,38)/b30-16-/t25-/m0/s1
• InChIKey: YFNDTORUBHZDHO-WIQDYGPDSA-N
• XLogP: 2.81
• TPSA: 119.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide?

The IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide (CID 95370523) is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide.

What is the SMILES notation for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide?

The canonical SMILES for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide is COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N/N=C\c4ccc(N(C)C)cc4)cc1)N(C)CC3)OCO2.

What is the InChIKey of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide?

The InChIKey is YFNDTORUBHZDHO-WIQDYGPDSA-N. The full InChI is InChI=1S/C29H30N8O4/c1-35(2)21-9-5-18(6-10-21)16-30-32-29(38)19-7-11-22(12-8-19)37-28(31-33-34-37)25-24-20(13-14-36(25)3)15-23-26(27(24)39-4)41-17-40-23/h5-12,15-16,25H,13-14,17H2,1-4H3,(H,32,38)/b30-16-/t25-/m0/s1.

What are the key properties of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide?

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide has a molecular weight of 554.61 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide is sourced from PubChem (CID 95370523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).