methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate

C27H35N3O2 — CID 57343444

IUPACmethyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H](N2CCCC2)C(C)=C[C@@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CC[C@@H]21
InChIInChI=1S/C27H35N3O2/c1-17-16-20-21(27(2,26(31)32-3)25(17)30-12-6-7-13-30)11-15-29-14-10-19-18-8-4-5-9-22(18)28-23(19)24(20)29/h4-5,8-9,16,20-21,24-25,28H,6-7,10-15H2,1-3H3/t20-,21-,24+,25-,27+/m0/s1
InChIKeyZCYMTZPWKSTZDB-UJTAMASSSA-N
MW433.60 g/mol
LogP4.31
Rot. Bonds2

About methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate

methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate (PubChem CID 57343444) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate
PubChem CID57343444
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Namemethyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H](N2CCCC2)C(C)=C[C@@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CC[C@@H]21
InChIInChI=1S/C27H35N3O2/c1-17-16-20-21(27(2,26(31)32-3)25(17)30-12-6-7-13-30)11-15-29-14-10-19-18-8-4-5-9-22(18)28-23(19)24(20)29/h4-5,8-9,16,20-21,24-25,28H,6-7,10-15H2,1-3H3/t20-,21-,24+,25-,27+/m0/s1
InChIKeyZCYMTZPWKSTZDB-UJTAMASSSA-N
XLogP4.31
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
methyl 18-hydroxy-3,11,12,14,15,16,17,18,19,21-decahydro-1H-yohimban-20-carboxylate
CID 5315405
1-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)ethanol
CID 68817015
2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
CID 10171643
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
CID 70416982
(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
CID 10125500
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037

Frequently Asked Questions

What is the IUPAC name of methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate?
The IUPAC name of methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate (CID 57343444) is methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate.
What is the SMILES notation for methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate?
The canonical SMILES for methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate is COC(=O)[C@@]1(C)[C@@H](N2CCCC2)C(C)=C[C@@H]2[C@@H]3c4[nH]c5ccccc5c4CCN3CC[C@@H]21.
What is the InChIKey of methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate?
The InChIKey is ZCYMTZPWKSTZDB-UJTAMASSSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-17-16-20-21(27(2,26(31)32-3)25(17)30-12-6-7-13-30)11-15-29-14-10-19-18-8-4-5-9-22(18)28-23(19)24(20)29/h4-5,8-9,16,20-21,24-25,28H,6-7,10-15H2,1-3H3/t20-,21-,24+,25-,27+/m0/s1.
What are the key properties of methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate?
methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,16S,17R,18S,21S)-17,19-dimethyl-18-pyrrolidin-1-yl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,19-pentaene-17-carboxylate is sourced from PubChem (CID 57343444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).