methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate

C24H32N2O4 — CID 162922436

IUPACmethyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
SMILESCCC(=O)N1c2c(OC)cccc2[C@@]23CCN4CCC[C@@](CC(=O)OC)(CC[C@H]12)[C@H]43
InChIInChI=1S/C24H32N2O4/c1-4-19(27)26-18-9-11-23(15-20(28)30-3)10-6-13-25-14-12-24(18,22(23)25)16-7-5-8-17(29-2)21(16)26/h5,7-8,18,22H,4,6,9-15H2,1-3H3/t18-,22-,23-,24-/m0/s1
InChIKeyYUMPPRJUVFVXJC-IMNFJDCFSA-N
MW412.53 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate

methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate (PubChem CID 162922436) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
PubChem CID162922436
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Namemethyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
SMILESCCC(=O)N1c2c(OC)cccc2[C@@]23CCN4CCC[C@@](CC(=O)OC)(CC[C@H]12)[C@H]43
InChIInChI=1S/C24H32N2O4/c1-4-19(27)26-18-9-11-23(15-20(28)30-3)10-6-13-25-14-12-24(18,22(23)25)16-7-5-8-17(29-2)21(16)26/h5,7-8,18,22H,4,6,9-15H2,1-3H3/t18-,22-,23-,24-/m0/s1
InChIKeyYUMPPRJUVFVXJC-IMNFJDCFSA-N
XLogP3.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate with MolForge

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Related Compounds

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CID 6266786
1-Methoxy-5,5-dimethyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinoline-10-carboxylic acid
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1-Acetyl-17-methoxyaspidospermidine
CID 579922
methyl (1S,11R,12R,17R)-12-acetyl-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 168271328
Kopsilongine
CID 44326354
1-[(1S,9S,12S,19S)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 1248591
Methyl 2-[(1R,9R,12R,19R)-8-acetyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 12312873
dimethyl (1S,9R,16R,18S,21S)-18-hydroxy-4-methoxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 24178897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate (CID 162922436) is methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate is CCC(=O)N1c2c(OC)cccc2[C@@]23CCN4CCC[C@@](CC(=O)OC)(CC[C@H]12)[C@H]43.
What is the InChIKey of methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The InChIKey is YUMPPRJUVFVXJC-IMNFJDCFSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-4-19(27)26-18-9-11-23(15-20(28)30-3)10-6-13-25-14-12-24(18,22(23)25)16-7-5-8-17(29-2)21(16)26/h5,7-8,18,22H,4,6,9-15H2,1-3H3/t18-,22-,23-,24-/m0/s1.
What are the key properties of methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate has a molecular weight of 412.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,9S,12S,19S)-6-methoxy-8-propanoyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate is sourced from PubChem (CID 162922436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).