(15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene

C38H48N4 — CID 163104769

IUPAC(15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
SMILESCC[C@@]12CCCN3CC[C@]4(c5cc([C@H]6Cn7c8c(c9ccccc97)CCN7CCC[C@]6(CC)[C@H]87)ccc5N[C@@H]4CC1)[C@H]32
InChIInChI=1S/C38H48N4/c1-3-36-15-7-20-41-22-18-38(35(36)41)28-23-25(11-12-30(28)39-32(38)13-17-36)29-24-42-31-10-6-5-9-26(31)27-14-21-40-19-8-16-37(29,4-2)34(40)33(27)42/h5-6,9-12,23,29,32,34-35,39H,3-4,7-8,13-22,24H2,1-2H3/t29-,32-,34+,35-,36-,37+,38-/m1/s1
InChIKeyKRFPTFLBQUGVOL-DBULHXIHSA-N
MW560.83 g/mol
LogP7.62
Rot. Bonds3

About (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene

(15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene (PubChem CID 163104769) has the molecular formula C38H48N4 and a molecular weight of 560.83 g/mol. Its IUPAC name is (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene.

Molecular Properties

Compound Name(15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
PubChem CID163104769
Molecular FormulaC38H48N4
Molecular Weight560.83 g/mol
Exact Mass560.39
IUPAC Name(15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
SMILESCC[C@@]12CCCN3CC[C@]4(c5cc([C@H]6Cn7c8c(c9ccccc97)CCN7CCC[C@]6(CC)[C@H]87)ccc5N[C@@H]4CC1)[C@H]32
InChIInChI=1S/C38H48N4/c1-3-36-15-7-20-41-22-18-38(35(36)41)28-23-25(11-12-30(28)39-32(38)13-17-36)29-24-42-31-10-6-5-9-26(31)27-14-21-40-19-8-16-37(29,4-2)34(40)33(27)42/h5-6,9-12,23,29,32,34-35,39H,3-4,7-8,13-22,24H2,1-2H3/t29-,32-,34+,35-,36-,37+,38-/m1/s1
InChIKeyKRFPTFLBQUGVOL-DBULHXIHSA-N
XLogP7.62
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The IUPAC name of (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene (CID 163104769) is (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene.
What is the SMILES notation for (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The canonical SMILES for (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene is CC[C@@]12CCCN3CC[C@]4(c5cc([C@H]6Cn7c8c(c9ccccc97)CCN7CCC[C@]6(CC)[C@H]87)ccc5N[C@@H]4CC1)[C@H]32.
What is the InChIKey of (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The InChIKey is KRFPTFLBQUGVOL-DBULHXIHSA-N. The full InChI is InChI=1S/C38H48N4/c1-3-36-15-7-20-41-22-18-38(35(36)41)28-23-25(11-12-30(28)39-32(38)13-17-36)29-24-42-31-10-6-5-9-26(31)27-14-21-40-19-8-16-37(29,4-2)34(40)33(27)42/h5-6,9-12,23,29,32,34-35,39H,3-4,7-8,13-22,24H2,1-2H3/t29-,32-,34+,35-,36-,37+,38-/m1/s1.
What are the key properties of (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
(15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene has a molecular weight of 560.83 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R,19R)-15-ethyl-16-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-4-yl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene is sourced from PubChem (CID 163104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).