N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide

C25H39N3O3 — CID 46115453

IUPACN-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C25H39N3O3/c1-17(26-24(31)25-14-18-11-19(15-25)13-20(12-18)16-25)22(29)28-9-5-21(6-10-28)23(30)27-7-3-2-4-8-27/h17-21H,2-16H2,1H3,(H,26,31)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyVRXZJKKLEXQBBS-SELVFMLMSA-N
MW429.61 g/mol
LogP2.96
Rot. Bonds4

About N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide (PubChem CID 46115453) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide
PubChem CID46115453
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C25H39N3O3/c1-17(26-24(31)25-14-18-11-19(15-25)13-20(12-18)16-25)22(29)28-9-5-21(6-10-28)23(30)27-7-3-2-4-8-27/h17-21H,2-16H2,1H3,(H,26,31)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyVRXZJKKLEXQBBS-SELVFMLMSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]adamantane-1-carboxamide
CID 7149964
N-[2-oxo-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]ethyl]adamantane-1-carboxamide
CID 51122491
1-[(1-oxo-1-piperidin-1-ylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 113408761
N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9269218
N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9254937
N-[(1R)-1-(1-adamantyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26523138
N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7432877
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)cyclopentanecarboxamide
CID 42702289
1-piperidin-1-yl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 134058372
[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8632735
1-amino-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 60944631
1-(aminomethyl)-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 115447896

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide (CID 46115453) is N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide?
The InChIKey is VRXZJKKLEXQBBS-SELVFMLMSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-17(26-24(31)25-14-18-11-19(15-25)13-20(12-18)16-25)22(29)28-9-5-21(6-10-28)23(30)27-7-3-2-4-8-27/h17-21H,2-16H2,1H3,(H,26,31)/t17-,18?,19?,20?,25?/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide has a molecular weight of 429.61 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 46115453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).