N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide

C29H32N8O3 — CID 162691569

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 162691569) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 162691569
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(=O)[nH]c4c(c5ccccc5n4C)c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H32N8O3/c1-7-24(38)31-19-14-20(23(40-6)15-22(19)36(4)13-12-35(2)3)32-29-30-16-18-26(33-29)25-17-10-8-9-11-21(17)37(5)27(25)34-28(18)39/h7-11,14-16H,1,12-13H2,2-6H3,(H,31,38)(H,34,39)(H,30,32,33)
• InChIKey: SVARVJDORLUXSN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 120.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide (CID 162691569) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(=O)[nH]c4c(c5ccccc5n4C)c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide?

The InChIKey is SVARVJDORLUXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-7-24(38)31-19-14-20(23(40-6)15-22(19)36(4)13-12-35(2)3)32-29-30-16-18-26(33-29)25-17-10-8-9-11-21(17)37(5)27(25)34-28(18)39/h7-11,14-16H,1,12-13H2,2-6H3,(H,31,38)(H,34,39)(H,30,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 540.63 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[(11-methyl-8-oxo-3,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162691569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).