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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one

C34H52N4O3 — CID 170306586

IUPAC4-[(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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one
SMILESCOc1cc(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)CC2C)ncn1
InChIInChI=1S/C34H52N4O3/c1-22(6-11-32(40)37-16-17-38(23(2)20-37)30-19-31(41-5)36-21-35-30)27-9-10-28-26-8-7-24-18-25(39)12-14-33(24,3)29(26)13-15-34(27,28)4/h7,19,21-23,25-29,39H,6,8-18,20H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,33-,34+/m0/s1
InChIKeyVMAHZLQJUNEFKP-VHISKEFWSA-N
MW564.82 g/mol
LogP5.88
Rot. Bonds6

About 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one

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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 170306586) has the molecular formula C34H52N4O3 and a molecular weight of 564.82 g/mol. Its IUPAC name is 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name4-[(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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one
PubChem CID170306586
Molecular FormulaC34H52N4O3
Molecular Weight564.82 g/mol
Exact Mass564.40
IUPAC Name4-[(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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one
SMILESCOc1cc(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)CC2C)ncn1
InChIInChI=1S/C34H52N4O3/c1-22(6-11-32(40)37-16-17-38(23(2)20-37)30-19-31(41-5)36-21-35-30)27-9-10-28-26-8-7-24-18-25(39)12-14-33(24,3)29(26)13-15-34(27,28)4/h7,19,21-23,25-29,39H,6,8-18,20H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,33-,34+/m0/s1
InChIKeyVMAHZLQJUNEFKP-VHISKEFWSA-N
XLogP5.88
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

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]-1-[(3S)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one
CID 170306585
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]-1-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one
CID 170306429
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]-1-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one
CID 170306154
(4R)-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]-1-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]pentan-1-one
CID 169312712
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
1-(4-acetylpiperazin-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 170306121
O-methyl 4-[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]pentanoyl]piperazine-1-carbothioate
CID 170306590
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]-1-[(3R)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 170306427
4-[(4R)-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]pentanoyl]piperazine-1-carboxamide
CID 169311886
(4R)-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]-1-piperidin-1-ylpentan-1-one
CID 139376738
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]-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 170306256
(4R)-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]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 169312242

Frequently Asked Questions

What is the IUPAC name of 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one?
The IUPAC name of 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one (CID 170306586) is 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one is COc1cc(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)CC2C)ncn1.
What is the InChIKey of 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one?
The InChIKey is VMAHZLQJUNEFKP-VHISKEFWSA-N. The full InChI is InChI=1S/C34H52N4O3/c1-22(6-11-32(40)37-16-17-38(23(2)20-37)30-19-31(41-5)36-21-35-30)27-9-10-28-26-8-7-24-18-25(39)12-14-33(24,3)29(26)13-15-34(27,28)4/h7,19,21-23,25-29,39H,6,8-18,20H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,33-,34+/m0/s1.
What are the key properties of 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one?
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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 564.82 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-[4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 170306586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).