N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H27N5O5S — CID 131978243

IUPACN-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCN(C(=O)C4C#CC4CO)C3)sc3nccc1c23
InChIInChI=1S/C32H27N5O5S/c1-18-15-22(42-21-5-3-2-4-6-21)8-10-24(18)37-25-11-13-33-30-26(25)27(35-32(37)41)28(43-30)29(39)34-20-12-14-36(16-20)31(40)23-9-7-19(23)17-38/h2-6,8,10-11,13,15,19-20,23,38H,12,14,16-17H2,1H3,(H,34,39)(H,35,41)/t19?,20-,23?/m1/s1
InChIKeyKDVNRVHGOKKMEM-LRZVDXDASA-N
MW593.67 g/mol
LogP4.65
Rot. Bonds7

About N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 131978243) has the molecular formula C32H27N5O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID131978243
Molecular FormulaC32H27N5O5S
Molecular Weight593.67 g/mol
Exact Mass593.17
IUPAC NameN-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCN(C(=O)C4C#CC4CO)C3)sc3nccc1c23
InChIInChI=1S/C32H27N5O5S/c1-18-15-22(42-21-5-3-2-4-6-21)8-10-24(18)37-25-11-13-33-30-26(25)27(35-32(37)41)28(43-30)29(39)34-20-12-14-36(16-20)31(40)23-9-7-19(23)17-38/h2-6,8,10-11,13,15,19-20,23,38H,12,14,16-17H2,1H3,(H,34,39)(H,35,41)/t19?,20-,23?/m1/s1
InChIKeyKDVNRVHGOKKMEM-LRZVDXDASA-N
XLogP4.65
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide 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 N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 131978243) is N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCN(C(=O)C4C#CC4CO)C3)sc3nccc1c23.
What is the InChIKey of N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is KDVNRVHGOKKMEM-LRZVDXDASA-N. The full InChI is InChI=1S/C32H27N5O5S/c1-18-15-22(42-21-5-3-2-4-6-21)8-10-24(18)37-25-11-13-33-30-26(25)27(35-32(37)41)28(43-30)29(39)34-20-12-14-36(16-20)31(40)23-9-7-19(23)17-38/h2-6,8,10-11,13,15,19-20,23,38H,12,14,16-17H2,1H3,(H,34,39)(H,35,41)/t19?,20-,23?/m1/s1.
What are the key properties of N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-(hydroxymethyl)cyclobut-2-yne-1-carbonyl]pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 131978243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).