methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride

C21H27ClN2O3 — CID 21153058

About methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride

methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride (PubChem CID 21153058) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride
• PubChem CID: 21153058
• Molecular Formula: C21H27ClN2O3
• Molecular Weight: 390.91 g/mol
• Exact Mass: 390.17
• IUPAC Name: methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride
• SMILES: CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1C2C(=O)OC.Cl
• InChI: InChI=1S/C21H26N2O3.ClH/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3;/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3;1H/t12-,14+,17+,19?;/m1./s1
• InChIKey: NDPLTMFTKVQKNZ-DZSYCMEOSA-N
• XLogP: 3.46
• TPSA: 62.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.91
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride?

The IUPAC name of methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride (CID 21153058) is methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride.

What is the SMILES notation for methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride?

The canonical SMILES for methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride is CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1C2C(=O)OC.Cl.

What is the InChIKey of methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride?

The InChIKey is NDPLTMFTKVQKNZ-DZSYCMEOSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3;/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3;1H/t12-,14+,17+,19?;/m1./s1.

What are the key properties of methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride?

methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride is sourced from PubChem (CID 21153058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).