methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate

C36H37N3O4 — CID 118867403

About methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate

methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate (PubChem CID 118867403) has the molecular formula C36H37N3O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate
• PubChem CID: 118867403
• Molecular Formula: C36H37N3O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.28
• IUPAC Name: methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate
• SMILES: COC(=O)c1c(OCc2ccccc2)nc2c(c1OCc1ccccc1)CCCc1c-2ccc2c1ccn2CCN(C)C
• InChI: InChI=1S/C36H37N3O4/c1-38(2)21-22-39-20-19-28-27-15-10-16-30-33(29(27)17-18-31(28)39)37-35(43-24-26-13-8-5-9-14-26)32(36(40)41-3)34(30)42-23-25-11-6-4-7-12-25/h4-9,11-14,17-20H,10,15-16,21-24H2,1-3H3
• InChIKey: NREUKKFNEUNWEH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate?

The IUPAC name of methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate (CID 118867403) is methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate.

What is the SMILES notation for methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate?

The canonical SMILES for methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate is COC(=O)c1c(OCc2ccccc2)nc2c(c1OCc1ccccc1)CCCc1c-2ccc2c1ccn2CCN(C)C.

What is the InChIKey of methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate?

The InChIKey is NREUKKFNEUNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4/c1-38(2)21-22-39-20-19-28-27-15-10-16-30-33(29(27)17-18-31(28)39)37-35(43-24-26-13-8-5-9-14-26)32(36(40)41-3)34(30)42-23-25-11-6-4-7-12-25/h4-9,11-14,17-20H,10,15-16,21-24H2,1-3H3.

What are the key properties of methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate?

methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate is sourced from PubChem (CID 118867403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).