(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride

C30H42ClN3O2 — CID 54587605

IUPAC(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.Cl
InChIInChI=1S/C30H41N3O2.ClH/c1-29-12-10-22(34)19-21(29)6-7-23-24-8-9-26(30(24,2)13-11-25(23)29)27(35)20-32-15-17-33(18-16-32)28-5-3-4-14-31-28;/h3-5,14,19,23-26H,6-13,15-18,20H2,1-2H3;1H/t23-,24-,25-,26+,29-,30-;/m0./s1
InChIKeyKJDDFMVTCMERIB-OXNMPTPNSA-N
MW512.14 g/mol
LogP5.34
Rot. Bonds4

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride (PubChem CID 54587605) has the molecular formula C30H42ClN3O2 and a molecular weight of 512.14 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride
PubChem CID54587605
Molecular FormulaC30H42ClN3O2
Molecular Weight512.14 g/mol
Exact Mass511.30
IUPAC Name(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.Cl
InChIInChI=1S/C30H41N3O2.ClH/c1-29-12-10-22(34)19-21(29)6-7-23-24-8-9-26(30(24,2)13-11-25(23)29)27(35)20-32-15-17-33(18-16-32)28-5-3-4-14-31-28;/h3-5,14,19,23-26H,6-13,15-18,20H2,1-2H3;1H/t23-,24-,25-,26+,29-,30-;/m0./s1
InChIKeyKJDDFMVTCMERIB-OXNMPTPNSA-N
XLogP5.34
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.14
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride (CID 54587605) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(c2ccccn2)CC1.Cl.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride?
The InChIKey is KJDDFMVTCMERIB-OXNMPTPNSA-N. The full InChI is InChI=1S/C30H41N3O2.ClH/c1-29-12-10-22(34)19-21(29)6-7-23-24-8-9-26(30(24,2)13-11-25(23)29)27(35)20-32-15-17-33(18-16-32)28-5-3-4-14-31-28;/h3-5,14,19,23-26H,6-13,15-18,20H2,1-2H3;1H/t23-,24-,25-,26+,29-,30-;/m0./s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride?
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride has a molecular weight of 512.14 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrochloride is sourced from PubChem (CID 54587605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).