N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide

C32H45N3O3 — CID 24950441

IUPACN-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCC(C(=O)NC45CC6CC(CC(O)(C6)C4)C5)C3)cc2)C1
InChIInChI=1S/C32H45N3O3/c1-29(2)15-26-16-30(3,18-29)20-35(26)28(37)23-4-6-25(7-5-23)34-9-8-24(17-34)27(36)33-31-11-21-10-22(12-31)14-32(38,13-21)19-31/h4-7,21-22,24,26,38H,8-20H2,1-3H3,(H,33,36)
InChIKeyLNCHFPHKWVIADZ-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.75
Rot. Bonds4

About N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide

N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 24950441) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID24950441
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC NameN-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCC(C(=O)NC45CC6CC(CC(O)(C6)C4)C5)C3)cc2)C1
InChIInChI=1S/C32H45N3O3/c1-29(2)15-26-16-30(3,18-29)20-35(26)28(37)23-4-6-25(7-5-23)34-9-8-24(17-34)27(36)33-31-11-21-10-22(12-31)14-32(38,13-21)19-31/h4-7,21-22,24,26,38H,8-20H2,1-3H3,(H,33,36)
InChIKeyLNCHFPHKWVIADZ-UHFFFAOYSA-N
XLogP4.75
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide (CID 24950441) is N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCC(C(=O)NC45CC6CC(CC(O)(C6)C4)C5)C3)cc2)C1.
What is the InChIKey of N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is LNCHFPHKWVIADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-29(2)15-26-16-30(3,18-29)20-35(26)28(37)23-4-6-25(7-5-23)34-9-8-24(17-34)27(36)33-31-11-21-10-22(12-31)14-32(38,13-21)19-31/h4-7,21-22,24,26,38H,8-20H2,1-3H3,(H,33,36).
What are the key properties of N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide?
N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 519.73 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-1-adamantyl)-1-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 24950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).