methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C40H48N4O2 — CID 163103743

IUPACmethyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCCC12C=CCN3CCC4(c5ccccc5NC4C(C(=O)OC)(C4Cn5c6c(c7ccccc75)CCN5CCCC4(CC)C65)C1)C32
InChIInChI=1S/C40H48N4O2/c1-4-37-17-10-21-43-23-19-39(35(37)43)28-13-7-8-14-29(28)41-34(39)40(25-37,36(45)46-3)31-24-44-30-15-9-6-12-26(30)27-16-22-42-20-11-18-38(31,5-2)33(42)32(27)44/h6-10,12-15,17,31,33-35,41H,4-5,11,16,18-25H2,1-3H3
InChIKeyCUAUZYBIYIHENN-UHFFFAOYSA-N
MW616.85 g/mol
LogP6.70
Rot. Bonds4

About methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 163103743) has the molecular formula C40H48N4O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID163103743
Molecular FormulaC40H48N4O2
Molecular Weight616.85 g/mol
Exact Mass616.38
IUPAC Namemethyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCCC12C=CCN3CCC4(c5ccccc5NC4C(C(=O)OC)(C4Cn5c6c(c7ccccc75)CCN5CCCC4(CC)C65)C1)C32
InChIInChI=1S/C40H48N4O2/c1-4-37-17-10-21-43-23-19-39(35(37)43)28-13-7-8-14-29(28)41-34(39)40(25-37,36(45)46-3)31-24-44-30-15-9-6-12-26(30)27-16-22-42-20-11-18-38(31,5-2)33(42)32(27)44/h6-10,12-15,17,31,33-35,41H,4-5,11,16,18-25H2,1-3H3
InChIKeyCUAUZYBIYIHENN-UHFFFAOYSA-N
XLogP6.70
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl 6-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 163002775
methyl (15R,17R)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 16757745
methyl (15R,17R,19R)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 6546955
(15S,16R,17R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-16,17-diol
CID 44613905
methyl (1S,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 15885170
methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17R,19S)-13-ethyl-13-hydroxy-17-methoxycarbonyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 100953816
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559073
(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559074
methyl (15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 10472322
1-[(15S,19R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-15-yl]ethanone
CID 162946036
bis(ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate);hydrochloride
CID 135324899
cyclopropylmethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 3043604

Frequently Asked Questions

What is the IUPAC name of methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 163103743) is methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CCC12C=CCN3CCC4(c5ccccc5NC4C(C(=O)OC)(C4Cn5c6c(c7ccccc75)CCN5CCCC4(CC)C65)C1)C32.
What is the InChIKey of methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is CUAUZYBIYIHENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-4-37-17-10-21-43-23-19-39(35(37)43)28-13-7-8-14-29(28)41-34(39)40(25-37,36(45)46-3)31-24-44-30-15-9-6-12-26(30)27-16-22-42-20-11-18-38(31,5-2)33(42)32(27)44/h6-10,12-15,17,31,33-35,41H,4-5,11,16,18-25H2,1-3H3.
What are the key properties of methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 616.85 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-ethyl-10-(15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-yl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 163103743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).