5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one

C29H30N4O4S — CID 175132191

IUPAC5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N1CCC(O)C1
InChIInChI=1S/C29H30N4O4S/c1-15-13-18(37-17-5-3-2-4-6-17)7-8-19(15)29(32)20-9-10-21(30)25-22(20)23(24(31)27(29)35)26(38-25)28(36)33-12-11-16(34)14-33/h2-10,13,16,23-24,26,34H,11-12,14,30-32H2,1H3
InChIKeyKSHQTWKYFXHZGR-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.63
Rot. Bonds4

About 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one

5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one (PubChem CID 175132191) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one.

Molecular Properties

Compound Name5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
PubChem CID175132191
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N1CCC(O)C1
InChIInChI=1S/C29H30N4O4S/c1-15-13-18(37-17-5-3-2-4-6-17)7-8-19(15)29(32)20-9-10-21(30)25-22(20)23(24(31)27(29)35)26(38-25)28(36)33-12-11-16(34)14-33/h2-10,13,16,23-24,26,34H,11-12,14,30-32H2,1H3
InChIKeyKSHQTWKYFXHZGR-UHFFFAOYSA-N
XLogP2.63
TPSA144.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one 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 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?
The IUPAC name of 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one (CID 175132191) is 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one.
What is the SMILES notation for 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?
The canonical SMILES for 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)N1CCC(O)C1.
What is the InChIKey of 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?
The InChIKey is KSHQTWKYFXHZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-15-13-18(37-17-5-3-2-4-6-17)7-8-19(15)29(32)20-9-10-21(30)25-22(20)23(24(31)27(29)35)26(38-25)28(36)33-12-11-16(34)14-33/h2-10,13,16,23-24,26,34H,11-12,14,30-32H2,1H3.
What are the key properties of 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one?
5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one has a molecular weight of 530.65 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one is sourced from PubChem (CID 175132191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).