methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate

C23H32N2O4 — CID 10644691

IUPACmethyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate
SMILESCC[C@H]1C[C@@H](C2OCCO2)CCc2c(c3ccccc3n2C(=O)OC)CCN1C
InChIInChI=1S/C23H32N2O4/c1-4-17-15-16(22-28-13-14-29-22)9-10-21-19(11-12-24(17)2)18-7-5-6-8-20(18)25(21)23(26)27-3/h5-8,16-17,22H,4,9-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyDJGUARKDCQGDAB-IRXDYDNUSA-N
MW400.52 g/mol
LogP3.83
Rot. Bonds2

About methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate

methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate (PubChem CID 10644691) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate
PubChem CID10644691
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namemethyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate
SMILESCC[C@H]1C[C@@H](C2OCCO2)CCc2c(c3ccccc3n2C(=O)OC)CCN1C
InChIInChI=1S/C23H32N2O4/c1-4-17-15-16(22-28-13-14-29-22)9-10-21-19(11-12-24(17)2)18-7-5-6-8-20(18)25(21)23(26)27-3/h5-8,16-17,22H,4,9-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyDJGUARKDCQGDAB-IRXDYDNUSA-N
XLogP3.83
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate?
The IUPAC name of methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate (CID 10644691) is methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate.
What is the SMILES notation for methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate?
The canonical SMILES for methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate is CC[C@H]1C[C@@H](C2OCCO2)CCc2c(c3ccccc3n2C(=O)OC)CCN1C.
What is the InChIKey of methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate?
The InChIKey is DJGUARKDCQGDAB-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-17-15-16(22-28-13-14-29-22)9-10-21-19(11-12-24(17)2)18-7-5-6-8-20(18)25(21)23(26)27-3/h5-8,16-17,22H,4,9-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate?
methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S)-4-(1,3-dioxolan-2-yl)-6-ethyl-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraene-17-carboxylate is sourced from PubChem (CID 10644691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).