18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine

C33H44N2O2 — CID 123389836

About 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine

18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine (PubChem CID 123389836) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine.

Molecular Properties

• Compound Name: 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine
• PubChem CID: 123389836
• Molecular Formula: C33H44N2O2
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.34
• IUPAC Name: 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine
• SMILES: C=CC=C(C=C)CN(CC(=C)C=C)C1CCOC2C3Cc4ccc(OC)cc4C2(CCN3CC2CC2)C1
• InChI: InChI=1S/C33H44N2O2/c1-6-9-25(8-3)22-35(21-24(4)7-2)28-14-17-37-32-31-18-27-12-13-29(36-5)19-30(27)33(32,20-28)15-16-34(31)23-26-10-11-26/h6-9,12-13,19,26,28,31-32H,1-4,10-11,14-18,20-23H2,5H3
• InChIKey: FHNYCIRYIFHWGL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine?

The IUPAC name of 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine (CID 123389836) is 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine.

What is the SMILES notation for 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine?

The canonical SMILES for 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine is C=CC=C(C=C)CN(CC(=C)C=C)C1CCOC2C3Cc4ccc(OC)cc4C2(CCN3CC2CC2)C1.

What is the InChIKey of 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine?

The InChIKey is FHNYCIRYIFHWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O2/c1-6-9-25(8-3)22-35(21-24(4)7-2)28-14-17-37-32-31-18-27-12-13-29(36-5)19-30(27)33(32,20-28)15-16-34(31)23-26-10-11-26/h6-9,12-13,19,26,28,31-32H,1-4,10-11,14-18,20-23H2,5H3.

What are the key properties of 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine?

18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine has a molecular weight of 500.73 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(cyclopropylmethyl)-N-(2-ethenylpenta-2,4-dienyl)-4-methoxy-N-(2-methylidenebut-3-enyl)-11-oxa-18-azatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-amine is sourced from PubChem (CID 123389836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).