4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one

C31H46N4O2S — CID 123633657

About 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one

4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one (PubChem CID 123633657) has the molecular formula C31H46N4O2S and a molecular weight of 538.80 g/mol. Its IUPAC name is 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one.

Molecular Properties

• Compound Name: 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one
• PubChem CID: 123633657
• Molecular Formula: C31H46N4O2S
• Molecular Weight: 538.80 g/mol
• Exact Mass: 538.33
• IUPAC Name: 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one
• SMILES: Cc1cnc(NCC(=O)CCC2CC(NCCCN(C)C)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1
• InChI: InChI=1S/C31H46N4O2S/c1-20-18-33-30(38-20)34-19-24(37)8-6-22-17-28(32-14-5-15-35(3)4)31(2)13-12-26-25-11-9-23(36)16-21(25)7-10-27(26)29(22)31/h9,11,16,18,22,26-29,32,36H,5-8,10,12-15,17,19H2,1-4H3,(H,33,34)
• InChIKey: WNVPMKFIYJPOPV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.80
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one?

The IUPAC name of 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one (CID 123633657) is 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one.

What is the SMILES notation for 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one?

The canonical SMILES for 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one is Cc1cnc(NCC(=O)CCC2CC(NCCCN(C)C)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1.

What is the InChIKey of 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one?

The InChIKey is WNVPMKFIYJPOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O2S/c1-20-18-33-30(38-20)34-19-24(37)8-6-22-17-28(32-14-5-15-35(3)4)31(2)13-12-26-25-11-9-23(36)16-21(25)7-10-27(26)29(22)31/h9,11,16,18,22,26-29,32,36H,5-8,10,12-15,17,19H2,1-4H3,(H,33,34).

What are the key properties of 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one?

4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one has a molecular weight of 538.80 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[17-[3-(dimethylamino)propylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-1-[(5-methyl-1,3-thiazol-2-yl)amino]butan-2-one is sourced from PubChem (CID 123633657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).