1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C25H35NO3 — CID 171155263

IUPAC1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN3CC(C(=O)O)CC3=O)CCCC21C
InChIInChI=1S/C25H35NO3/c1-16(2)17-6-8-20-18(12-17)7-9-21-24(3,10-5-11-25(20,21)4)15-26-14-19(23(28)29)13-22(26)27/h6,8,12,16,19,21H,5,7,9-11,13-15H2,1-4H3,(H,28,29)
InChIKeyOSCLBPZLTFWPAD-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.75
Rot. Bonds4

About 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 171155263) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID171155263
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN3CC(C(=O)O)CC3=O)CCCC21C
InChIInChI=1S/C25H35NO3/c1-16(2)17-6-8-20-18(12-17)7-9-21-24(3,10-5-11-25(20,21)4)15-26-14-19(23(28)29)13-22(26)27/h6,8,12,16,19,21H,5,7,9-11,13-15H2,1-4H3,(H,28,29)
InChIKeyOSCLBPZLTFWPAD-UHFFFAOYSA-N
XLogP4.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206
N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 57345172
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazaniumyl]ethyl]azanium
CID 25195403
6-[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]hexan-2-amine;(E)-but-2-enedioic acid
CID 67516433
(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 102389447
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
CID 53400170
(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl hexadecanoate
CID 162972500

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 171155263) is 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)c1ccc2c(c1)CCC1C(C)(CN3CC(C(=O)O)CC3=O)CCCC21C.
What is the InChIKey of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OSCLBPZLTFWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-16(2)17-6-8-20-18(12-17)7-9-21-24(3,10-5-11-25(20,21)4)15-26-14-19(23(28)29)13-22(26)27/h6,8,12,16,19,21H,5,7,9-11,13-15H2,1-4H3,(H,28,29).
What are the key properties of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 397.56 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171155263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).