(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide

C25H40N2O2 — CID 15224701

IUPAC(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[N+](C)([O-])CCCN(C)C
InChIInChI=1S/C25H40N2O2/c1-25-14-13-21-20-10-8-19(29-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4,28)16-6-15-26(2)3/h8,10,17,21-24H,6-7,9,11-16H2,1-5H3/t21-,22-,23+,24+,25+,27?/m1/s1
InChIKeyPLZWTPXTJUGURK-WOAZLJTNSA-N
MW400.61 g/mol
LogP4.82
Rot. Bonds6

About (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide

(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide (PubChem CID 15224701) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide
PubChem CID15224701
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[N+](C)([O-])CCCN(C)C
InChIInChI=1S/C25H40N2O2/c1-25-14-13-21-20-10-8-19(29-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4,28)16-6-15-26(2)3/h8,10,17,21-24H,6-7,9,11-16H2,1-5H3/t21-,22-,23+,24+,25+,27?/m1/s1
InChIKeyPLZWTPXTJUGURK-WOAZLJTNSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide with MolForge

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Related Compounds

N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 57229947
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 57227559
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium diiodide
CID 3072454
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide?
The IUPAC name of (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide (CID 15224701) is (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide.
What is the SMILES notation for (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide?
The canonical SMILES for (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[N+](C)([O-])CCCN(C)C.
What is the InChIKey of (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide?
The InChIKey is PLZWTPXTJUGURK-WOAZLJTNSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-25-14-13-21-20-10-8-19(29-5)17-18(20)7-9-22(21)23(25)11-12-24(25)27(4,28)16-6-15-26(2)3/h8,10,17,21-24H,6-7,9,11-16H2,1-5H3/t21-,22-,23+,24+,25+,27?/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide?
(8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide has a molecular weight of 400.61 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-N-[3-(dimethylamino)propyl]-3-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine oxide is sourced from PubChem (CID 15224701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).