(1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol

C38H48N4O — CID 46881778

IUPAC(1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol
SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](c4ccc(O)c5c4N[C@@H]4CC[C@@]6(CC)CCCN7CC[C@@]54[C@H]76)C1)[C@H]32
InChIInChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3/t28-,30+,34-,35+,36+,37+,38-/m0/s1
InChIKeyHHCOPHVLECRPRE-UQYJQATHSA-N
MW576.83 g/mol
LogP7.52
Rot. Bonds3

About (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol

(1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol (PubChem CID 46881778) has the molecular formula C38H48N4O and a molecular weight of 576.83 g/mol. Its IUPAC name is (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol
PubChem CID46881778
Molecular FormulaC38H48N4O
Molecular Weight576.83 g/mol
Exact Mass576.38
IUPAC Name(1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol
SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](c4ccc(O)c5c4N[C@@H]4CC[C@@]6(CC)CCCN7CC[C@@]54[C@H]76)C1)[C@H]32
InChIInChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3/t28-,30+,34-,35+,36+,37+,38-/m0/s1
InChIKeyHHCOPHVLECRPRE-UQYJQATHSA-N
XLogP7.52
TPSA43.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol with MolForge

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Related Compounds

(2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol
CID 44559861
(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
CID 6712640
Chrysopentamine
CID 49799721
Isostrychnopentamine A
CID 6712642
methyl (1R,12R,19S)-12-ethyl-4-[(15R,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
CID 46850180
(2S,3R,12bS)-3-ethenyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
CID 168279043
Melodinine J
CID 46906968
(2S,3R,12bS)-3-ethyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
CID 49863369
(3R,6'S,7'R,8'aS)-6'-ethenyl-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1,2-dihydroindole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-6-ol
CID 49863482
(3R,6'S,7'R,8'aS)-6'-ethenyl-7-[(2R)-1-methylpyrrolidin-2-yl]-7'-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1,2-dihydroindole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-6-ol
CID 49863860
(1R,12S,19S)-12-ethyl-6-[(15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraen-3-ol
CID 134153515
(2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
CID 401427

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?
The IUPAC name of (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol (CID 46881778) is (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol.
What is the SMILES notation for (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?
The canonical SMILES for (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol is CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](c4ccc(O)c5c4N[C@@H]4CC[C@@]6(CC)CCCN7CC[C@@]54[C@H]76)C1)[C@H]32.
What is the InChIKey of (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?
The InChIKey is HHCOPHVLECRPRE-UQYJQATHSA-N. The full InChI is InChI=1S/C38H48N4O/c1-3-36-15-7-20-41-22-18-38(35(36)41)30(13-17-36)39-32-26(11-12-29(43)31(32)38)28-23-37(4-2)16-8-19-40-21-14-25-24-9-5-6-10-27(24)42(28)33(25)34(37)40/h5-6,9-12,28,30,34-35,39,43H,3-4,7-8,13-23H2,1-2H3/t28-,30+,34-,35+,36+,37+,38-/m0/s1.
What are the key properties of (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol?
(1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol has a molecular weight of 576.83 g/mol, XLogP of 7.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R,19R)-12-ethyl-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-3-ol is sourced from PubChem (CID 46881778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).