3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide

C33H50N2O — CID 171905018

IUPAC3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCC(=O)NC34CC5CC(CC(C5)C3)C4)CCC[C@]21C
InChIInChI=1S/C33H50N2O/c1-22(2)26-6-8-28-27(17-26)7-9-29-31(3,11-5-12-32(28,29)4)21-34-13-10-30(36)35-33-18-23-14-24(19-33)16-25(15-23)20-33/h6,8,17,22-25,29,34H,5,7,9-16,18-21H2,1-4H3,(H,35,36)/t23?,24?,25?,29-,31-,32+,33?/m0/s1
InChIKeyJZSYCUPQGSEOAJ-HRBOZBNGSA-N
MW490.78 g/mol
LogP6.89
Rot. Bonds7

About 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide

3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide (PubChem CID 171905018) has the molecular formula C33H50N2O and a molecular weight of 490.78 g/mol. Its IUPAC name is 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide.

Molecular Properties

Compound Name3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide
PubChem CID171905018
Molecular FormulaC33H50N2O
Molecular Weight490.78 g/mol
Exact Mass490.39
IUPAC Name3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCC(=O)NC34CC5CC(CC(C5)C3)C4)CCC[C@]21C
InChIInChI=1S/C33H50N2O/c1-22(2)26-6-8-28-27(17-26)7-9-29-31(3,11-5-12-32(28,29)4)21-34-13-10-30(36)35-33-18-23-14-24(19-33)16-25(15-23)20-33/h6,8,17,22-25,29,34H,5,7,9-16,18-21H2,1-4H3,(H,35,36)/t23?,24?,25?,29-,31-,32+,33?/m0/s1
InChIKeyJZSYCUPQGSEOAJ-HRBOZBNGSA-N
XLogP6.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide?
The IUPAC name of 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide (CID 171905018) is 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide.
What is the SMILES notation for 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide?
The canonical SMILES for 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCCC(=O)NC34CC5CC(CC(C5)C3)C4)CCC[C@]21C.
What is the InChIKey of 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide?
The InChIKey is JZSYCUPQGSEOAJ-HRBOZBNGSA-N. The full InChI is InChI=1S/C33H50N2O/c1-22(2)26-6-8-28-27(17-26)7-9-29-31(3,11-5-12-32(28,29)4)21-34-13-10-30(36)35-33-18-23-14-24(19-33)16-25(15-23)20-33/h6,8,17,22-25,29,34H,5,7,9-16,18-21H2,1-4H3,(H,35,36)/t23?,24?,25?,29-,31-,32+,33?/m0/s1.
What are the key properties of 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide?
3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide has a molecular weight of 490.78 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-N-(1-adamantyl)propanamide is sourced from PubChem (CID 171905018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).