methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate

C23H30N2O3 — CID 67770098

IUPACmethyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
SMILESCC[C@]12CCCN3CC[C@]4(c5ccccc5N(C(C)=O)[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/t16-,19-,21-,22-,23+/m0/s1
InChIKeyDHHMVJWGDXKKSV-NGVXDUQMSA-N
MW382.50 g/mol
LogP3.12
Rot. Bonds2

About methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate

methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate (PubChem CID 67770098) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
PubChem CID67770098
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
SMILESCC[C@]12CCCN3CC[C@]4(c5ccccc5N(C(C)=O)[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/t16-,19-,21-,22-,23+/m0/s1
InChIKeyDHHMVJWGDXKKSV-NGVXDUQMSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
The IUPAC name of methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate (CID 67770098) is methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
The canonical SMILES for methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate is CC[C@]12CCCN3CC[C@]4(c5ccccc5N(C(C)=O)[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32.
What is the InChIKey of methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
The InChIKey is DHHMVJWGDXKKSV-NGVXDUQMSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/t16-,19-,21-,22-,23+/m0/s1.
What are the key properties of methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate?
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 67770098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).