methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate

C40H46N4O2 — CID 46906967

IUPACmethyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc5c(c4)[C@@]46CCN7CC=C[C@@]8(C[C@@H](C(=O)OC)[C@]4(N5)[C@@H]8C)[C@H]76)C1)[C@@H]32
InChIInChI=1S/C40H46N4O2/c1-4-37-14-7-17-42-19-13-27-26-9-5-6-10-31(26)44(33(27)34(37)42)32(23-37)25-11-12-30-28(21-25)39-16-20-43-18-8-15-38(36(39)43)22-29(35(45)46-3)40(39,41-30)24(38)2/h5-6,8-12,15,21,24,29,32,34,36,41H,4,7,13-14,16-20,22-23H2,1-3H3/t24-,29+,32-,34-,36+,37+,38+,39-,40-/m1/s1
InChIKeyMZITZBZTMCXZQS-FVNDCLGZSA-N
MW614.83 g/mol
LogP6.60
Rot. Bonds3

About methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 46906967) has the molecular formula C40H46N4O2 and a molecular weight of 614.83 g/mol. Its IUPAC name is methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate
PubChem CID46906967
Molecular FormulaC40H46N4O2
Molecular Weight614.83 g/mol
Exact Mass614.36
IUPAC Namemethyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc5c(c4)[C@@]46CCN7CC=C[C@@]8(C[C@@H](C(=O)OC)[C@]4(N5)[C@@H]8C)[C@H]76)C1)[C@@H]32
InChIInChI=1S/C40H46N4O2/c1-4-37-14-7-17-42-19-13-27-26-9-5-6-10-31(26)44(33(27)34(37)42)32(23-37)25-11-12-30-28(21-25)39-16-20-43-18-8-15-38(36(39)43)22-29(35(45)46-3)40(39,41-30)24(38)2/h5-6,8-12,15,21,24,29,32,34,36,41H,4,7,13-14,16-20,22-23H2,1-3H3/t24-,29+,32-,34-,36+,37+,38+,39-,40-/m1/s1
InChIKeyMZITZBZTMCXZQS-FVNDCLGZSA-N
XLogP6.60
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate (CID 46906967) is methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc5c(c4)[C@@]46CCN7CC=C[C@@]8(C[C@@H](C(=O)OC)[C@]4(N5)[C@@H]8C)[C@H]76)C1)[C@@H]32.
What is the InChIKey of methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate?
The InChIKey is MZITZBZTMCXZQS-FVNDCLGZSA-N. The full InChI is InChI=1S/C40H46N4O2/c1-4-37-14-7-17-42-19-13-27-26-9-5-6-10-31(26)44(33(27)34(37)42)32(23-37)25-11-12-30-28(21-25)39-16-20-43-18-8-15-38(36(39)43)22-29(35(45)46-3)40(39,41-30)24(38)2/h5-6,8-12,15,21,24,29,32,34,36,41H,4,7,13-14,16-20,22-23H2,1-3H3/t24-,29+,32-,34-,36+,37+,38+,39-,40-/m1/s1.
What are the key properties of methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate?
methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 614.83 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10R,12R,19S,20R)-4-[(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]-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 46906967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).