ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

About ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 66870909) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Name	ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID	66870909
Molecular Formula	C27H37N3O6
Molecular Weight	499.61 g/mol
Exact Mass	499.27
IUPAC Name	ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILES	CCOC(=O)C12CC1C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(O)CC1C(=O)N2
InChI	InChI=1S/C27H37N3O6/c1-3-36-25(33)27-16-20(27)9-7-5-4-6-8-14-29(17-19-10-12-22(35-2)13-11-19)26(34)30-18-21(31)15-23(30)24(32)28-27/h7,9-13,20-21,23,31H,3-6,8,14-18H2,1-2H3,(H,28,32)
InChIKey	RNFCDVRCTAQSAR-UHFFFAOYSA-N
XLogP	2.62
TPSA	108.41 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 66870909) is ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)C12CC1C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(O)CC1C(=O)N2.

What is the InChIKey of ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is RNFCDVRCTAQSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-3-36-25(33)27-16-20(27)9-7-5-4-6-8-14-29(17-19-10-12-22(35-2)13-11-19)26(34)30-18-21(31)15-23(30)24(32)28-27/h7,9-13,20-21,23,31H,3-6,8,14-18H2,1-2H3,(H,28,32).

What are the key properties of ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 66870909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).