methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

C23H30N2O5 — CID 171319609

About methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 171319609) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• PubChem CID: 171319609
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H]3CC([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2cc(OC)c(OC)cc12)C3
• InChI: InChI=1S/C23H30N2O5/c1-12(26)15-7-13-10-23(22(27)30-4)20-14(5-6-25(11-13)21(15)23)16-8-18(28-2)19(29-3)9-17(16)24-20/h8-9,12-13,15,21,24,26H,5-7,10-11H2,1-4H3/t12-,13+,15?,21-,23+/m0/s1
• InChIKey: RCDVEJINCXVEQG-XGOXIWIWSA-N
• XLogP: 2.24
• TPSA: 84.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The IUPAC name of methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 171319609) is methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

What is the SMILES notation for methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The canonical SMILES for methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is COC(=O)[C@@]12C[C@H]3CC([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2cc(OC)c(OC)cc12)C3.

What is the InChIKey of methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The InChIKey is RCDVEJINCXVEQG-XGOXIWIWSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-12(26)15-7-13-10-23(22(27)30-4)20-14(5-6-25(11-13)21(15)23)16-8-18(28-2)19(29-3)9-17(16)24-20/h8-9,12-13,15,21,24,26H,5-7,10-11H2,1-4H3/t12-,13+,15?,21-,23+/m0/s1.

What are the key properties of methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,15R,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 171319609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).