[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone

C29H39N3O3 — CID 55591893

IUPAC[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C29H39N3O3/c1-2-20-5-7-24(8-6-20)26(33)30-10-12-31(13-11-30)27(34)25-4-3-9-32(25)28(35)29-17-21-14-22(18-29)16-23(15-21)19-29/h5-8,21-23,25H,2-4,9-19H2,1H3
InChIKeyZPZYRUUCEXGUCU-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.74
Rot. Bonds4

About [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone

[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone (PubChem CID 55591893) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
PubChem CID55591893
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCN(C(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C29H39N3O3/c1-2-20-5-7-24(8-6-20)26(33)30-10-12-31(13-11-30)27(34)25-4-3-9-32(25)28(35)29-17-21-14-22(18-29)16-23(15-21)19-29/h5-8,21-23,25H,2-4,9-19H2,1H3
InChIKeyZPZYRUUCEXGUCU-UHFFFAOYSA-N
XLogP3.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512274
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
[(2R)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 124628785
[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713542
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
2-[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-methylpropanamide
CID 75534006
2-[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372659
1-[(2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 51969018
2-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975159
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
1-[4-[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496847
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86973877

Frequently Asked Questions

What is the IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone (CID 55591893) is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone is CCc1ccc(C(=O)N2CCN(C(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is ZPZYRUUCEXGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-2-20-5-7-24(8-6-20)26(33)30-10-12-31(13-11-30)27(34)25-4-3-9-32(25)28(35)29-17-21-14-22(18-29)16-23(15-21)19-29/h5-8,21-23,25H,2-4,9-19H2,1H3.
What are the key properties of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone?
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 477.65 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55591893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).