N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide

About N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide

N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 74073059) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name	N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID	74073059
Molecular Formula	C32H38N2O4
Molecular Weight	514.67 g/mol
Exact Mass	514.28
IUPAC Name	N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
SMILES	COc1ccc2c3c1OC1C4(OC)CCC5(CC4CNC(=O)C=Cc4ccc(C)cc4)C(C2)N(C)CCC315
InChI	InChI=1S/C32H38N2O4/c1-20-5-7-21(8-6-20)9-12-26(35)33-19-23-18-30-13-14-32(23,37-4)29-31(30)15-16-34(2)25(30)17-22-10-11-24(36-3)28(38-29)27(22)31/h5-12,23,25,29H,13-19H2,1-4H3,(H,33,35)
InChIKey	FLLNTYIXKCHHQH-UHFFFAOYSA-N
XLogP	4.28
TPSA	60.03 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide?

The IUPAC name of N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide (CID 74073059) is N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide is COc1ccc2c3c1OC1C4(OC)CCC5(CC4CNC(=O)C=Cc4ccc(C)cc4)C(C2)N(C)CCC315.

What is the InChIKey of N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide?

The InChIKey is FLLNTYIXKCHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-20-5-7-21(8-6-20)9-12-26(35)33-19-23-18-30-13-14-32(23,37-4)29-31(30)15-16-34(2)25(30)17-22-10-11-24(36-3)28(38-29)27(22)31/h5-12,23,25,29H,13-19H2,1-4H3,(H,33,35).

What are the key properties of N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide?

N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 514.67 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)methyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 74073059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).