1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C34H52N4O4 — CID 170306546

About 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 170306546) has the molecular formula C34H52N4O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
• PubChem CID: 170306546
• Molecular Formula: C34H52N4O4
• Molecular Weight: 580.81 g/mol
• Exact Mass: 580.40
• IUPAC Name: 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
• SMILES: COc1ncnc(N2CCN(C(=O)CCC(C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)c1OC
• InChI: InChI=1S/C34H52N4O4/c1-22(6-11-29(40)37-16-18-38(19-17-37)31-30(41-4)32(42-5)36-21-35-31)26-9-10-27-25-8-7-23-20-24(39)12-14-33(23,2)28(25)13-15-34(26,27)3/h7,21-22,24-28,39H,6,8-20H2,1-5H3/t22?,24-,25-,26+,27-,28-,33-,34+/m0/s1
• InChIKey: GPKWKZFGMKTJQT-RDOHMSKOSA-N
• XLogP: 5.50
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.81
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The IUPAC name of 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 170306546) is 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

What is the SMILES notation for 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The canonical SMILES for 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is COc1ncnc(N2CCN(C(=O)CCC(C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)c1OC.

What is the InChIKey of 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The InChIKey is GPKWKZFGMKTJQT-RDOHMSKOSA-N. The full InChI is InChI=1S/C34H52N4O4/c1-22(6-11-29(40)37-16-18-38(19-17-37)31-30(41-4)32(42-5)36-21-35-31)26-9-10-27-25-8-7-23-20-24(39)12-14-33(23,2)28(25)13-15-34(26,27)3/h7,21-22,24-28,39H,6,8-20H2,1-5H3/t22?,24-,25-,26+,27-,28-,33-,34+/m0/s1.

What are the key properties of 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 580.81 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 170306546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).