methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C35H37N7O4S — CID 123767579

IUPACmethyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)s3)c3c4ccc(o4)c23)[nH]1)C(C)C
InChIInChI=1S/C35H37N7O4S/c1-18(2)31(41-35(44)45-3)34(43)42-15-5-7-24(42)33-38-16-22(39-33)19-8-9-20(30-26-11-10-25(46-26)29(19)30)27-12-13-28(47-27)23-17-37-32(40-23)21-6-4-14-36-21/h8-13,16-18,21,24,31,36H,4-7,14-15H2,1-3H3,(H,37,40)(H,38,39)(H,41,44)
InChIKeyUANWRNZIMQVZEI-UHFFFAOYSA-N
MW651.79 g/mol
LogP7.00
Rot. Bonds8

About methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 123767579) has the molecular formula C35H37N7O4S and a molecular weight of 651.79 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID123767579
Molecular FormulaC35H37N7O4S
Molecular Weight651.79 g/mol
Exact Mass651.26
IUPAC Namemethyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)s3)c3c4ccc(o4)c23)[nH]1)C(C)C
InChIInChI=1S/C35H37N7O4S/c1-18(2)31(41-35(44)45-3)34(43)42-15-5-7-24(42)33-38-16-22(39-33)19-8-9-20(30-26-11-10-25(46-26)29(19)30)27-12-13-28(47-27)23-17-37-32(40-23)21-6-4-14-36-21/h8-13,16-18,21,24,31,36H,4-7,14-15H2,1-3H3,(H,37,40)(H,38,39)(H,41,44)
InChIKeyUANWRNZIMQVZEI-UHFFFAOYSA-N
XLogP7.00
TPSA141.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate 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 N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 123767579) is methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5)[nH]4)s3)c3c4ccc(o4)c23)[nH]1)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is UANWRNZIMQVZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O4S/c1-18(2)31(41-35(44)45-3)34(43)42-15-5-7-24(42)33-38-16-22(39-33)19-8-9-20(30-26-11-10-25(46-26)29(19)30)27-12-13-28(47-27)23-17-37-32(40-23)21-6-4-14-36-21/h8-13,16-18,21,24,31,36H,4-7,14-15H2,1-3H3,(H,37,40)(H,38,39)(H,41,44).
What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 651.79 g/mol, XLogP of 7.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)thiophen-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123767579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).