(1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C22H29N3O3 — CID 146045742

IUPAC(1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H]3C(=O)N4)CC2)cc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)16-6-4-14(5-7-16)20(27)24-10-8-15(9-11-24)21(28)25-13-17-12-18(25)19(26)23-17/h4-7,15,17-18H,8-13H2,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyPAIXDOIEUVFVCG-ROUUACIJSA-N
MW383.49 g/mol
LogP1.94
Rot. Bonds2

About (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 146045742) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID146045742
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H]3C(=O)N4)CC2)cc1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)16-6-4-14(5-7-16)20(27)24-10-8-15(9-11-24)21(28)25-13-17-12-18(25)19(26)23-17/h4-7,15,17-18H,8-13H2,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChIKeyPAIXDOIEUVFVCG-ROUUACIJSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
1-(4-tert-butylbenzoyl)-N-phenylpiperidine-4-carboxamide
CID 113006047
(2,5-dimethylmorpholin-4-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55586702
(4-benzylpiperidin-1-yl)-[1-(4-tert-butylbenzoyl)piperidin-4-yl]methanone
CID 3411231
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethanone
CID 78783485
[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42881411
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
3-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157074
N-(4-tert-butylphenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 113006982

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 146045742) is (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H]3C(=O)N4)CC2)cc1.
What is the InChIKey of (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is PAIXDOIEUVFVCG-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)16-6-4-14(5-7-16)20(27)24-10-8-15(9-11-24)21(28)25-13-17-12-18(25)19(26)23-17/h4-7,15,17-18H,8-13H2,1-3H3,(H,23,26)/t17-,18-/m0/s1.
What are the key properties of (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 383.49 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[1-(4-tert-butylbenzoyl)piperidine-4-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 146045742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).