16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine

C49H64N4 — CID 170004243

IUPAC16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC1CC(N)CC2=CCC3C4CC(C5CC(N)CC6=CCC7C8CC=C(c9cccnc9)C8(C)CCC7C65C)=C(c5cccnc5)C4(C)CCC3C21C
InChIInChI=1S/C49H64N4/c1-29-22-34(50)23-32-10-13-37-41(48(29,32)4)17-19-47(3)43(37)26-38(45(47)31-9-7-21-53-28-31)44-25-35(51)24-33-11-12-36-40-15-14-39(30-8-6-20-52-27-30)46(40,2)18-16-42(36)49(33,44)5/h6-11,14,20-21,27-29,34-37,40-44H,12-13,15-19,22-26,50-51H2,1-5H3
InChIKeyARGHANDQLHGSCZ-UHFFFAOYSA-N
MW709.08 g/mol
LogP10.59
Rot. Bonds3

About 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine

16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 170004243) has the molecular formula C49H64N4 and a molecular weight of 709.08 g/mol. Its IUPAC name is 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID170004243
Molecular FormulaC49H64N4
Molecular Weight709.08 g/mol
Exact Mass708.51
IUPAC Name16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCC1CC(N)CC2=CCC3C4CC(C5CC(N)CC6=CCC7C8CC=C(c9cccnc9)C8(C)CCC7C65C)=C(c5cccnc5)C4(C)CCC3C21C
InChIInChI=1S/C49H64N4/c1-29-22-34(50)23-32-10-13-37-41(48(29,32)4)17-19-47(3)43(37)26-38(45(47)31-9-7-21-53-28-31)44-25-35(51)24-33-11-12-36-40-15-14-39(30-8-6-20-52-27-30)46(40,2)18-16-42(36)49(33,44)5/h6-11,14,20-21,27-29,34-37,40-44H,12-13,15-19,22-26,50-51H2,1-5H3
InChIKeyARGHANDQLHGSCZ-UHFFFAOYSA-N
XLogP10.59
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Related Compounds

10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 118523835
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 135359162
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312701
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-1-pyridin-3-yl-3,3a,3b,4,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 46205268
3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane
CID 171539051
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
CID 86293617
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
[(3S,10R,13S)-1,1-dideuterio-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 140959497

Frequently Asked Questions

What is the IUPAC name of 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 170004243) is 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine is CC1CC(N)CC2=CCC3C4CC(C5CC(N)CC6=CCC7C8CC=C(c9cccnc9)C8(C)CCC7C65C)=C(c5cccnc5)C4(C)CCC3C21C.
What is the InChIKey of 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is ARGHANDQLHGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N4/c1-29-22-34(50)23-32-10-13-37-41(48(29,32)4)17-19-47(3)43(37)26-38(45(47)31-9-7-21-53-28-31)44-25-35(51)24-33-11-12-36-40-15-14-39(30-8-6-20-52-27-30)46(40,2)18-16-42(36)49(33,44)5/h6-11,14,20-21,27-29,34-37,40-44H,12-13,15-19,22-26,50-51H2,1-5H3.
What are the key properties of 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 709.08 g/mol, XLogP of 10.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-amino-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl)-1,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 170004243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).