(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride

C37H53Cl2N7O2 — CID 70428376

IUPAC(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1.Cl.Cl
InChIInChI=1S/C37H51N7O2.2ClH/c1-25-22-30-28-9-8-26-23-27(45)10-12-36(26,2)29(28)11-13-37(30,3)32(25)31(46)24-41-18-20-44(21-19-41)35-39-33(42-14-4-5-15-42)38-34(40-35)43-16-6-7-17-43;;/h10-12,23,25,28,30,32H,4-9,13-22,24H2,1-3H3;2*1H/t25-,28-,30+,32-,36+,37+;;/m1../s1
InChIKeyMCLNEBOCLIPMQJ-PUISBSCWSA-N
MW698.78 g/mol
LogP5.70
Rot. Bonds6

About (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride

(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride (PubChem CID 70428376) has the molecular formula C37H53Cl2N7O2 and a molecular weight of 698.78 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride.

Molecular Properties

Compound Name(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
PubChem CID70428376
Molecular FormulaC37H53Cl2N7O2
Molecular Weight698.78 g/mol
Exact Mass697.36
IUPAC Name(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1.Cl.Cl
InChIInChI=1S/C37H51N7O2.2ClH/c1-25-22-30-28-9-8-26-23-27(45)10-12-36(26,2)29(28)11-13-37(30,3)32(25)31(46)24-41-18-20-44(21-19-41)35-39-33(42-14-4-5-15-42)38-34(40-35)43-16-6-7-17-43;;/h10-12,23,25,28,30,32H,4-9,13-22,24H2,1-3H3;2*1H/t25-,28-,30+,32-,36+,37+;;/m1../s1
InChIKeyMCLNEBOCLIPMQJ-PUISBSCWSA-N
XLogP5.70
TPSA85.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The IUPAC name of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride (CID 70428376) is (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride.
What is the SMILES notation for (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The canonical SMILES for (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CC1.Cl.Cl.
What is the InChIKey of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
The InChIKey is MCLNEBOCLIPMQJ-PUISBSCWSA-N. The full InChI is InChI=1S/C37H51N7O2.2ClH/c1-25-22-30-28-9-8-26-23-27(45)10-12-36(26,2)29(28)11-13-37(30,3)32(25)31(46)24-41-18-20-44(21-19-41)35-39-33(42-14-4-5-15-42)38-34(40-35)43-16-6-7-17-43;;/h10-12,23,25,28,30,32H,4-9,13-22,24H2,1-3H3;2*1H/t25-,28-,30+,32-,36+,37+;;/m1../s1.
What are the key properties of (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride?
(8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride has a molecular weight of 698.78 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S,16R,17S)-17-[2-[4-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;dihydrochloride is sourced from PubChem (CID 70428376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).