(1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide

C17H27N3O3 — CID 98759277

IUPAC(1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H27N3O3/c1-12(21)19-6-8-20(9-7-19)16(22)4-5-18-17(23)15-11-13-2-3-14(15)10-13/h13-15H,2-11H2,1H3,(H,18,23)/t13-,14-,15+/m0/s1
InChIKeyQAEPJPFCZISRTB-SOUVJXGZSA-N
MW321.42 g/mol
LogP0.62
Rot. Bonds4

About (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98759277) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98759277
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H27N3O3/c1-12(21)19-6-8-20(9-7-19)16(22)4-5-18-17(23)15-11-13-2-3-14(15)10-13/h13-15H,2-11H2,1H3,(H,18,23)/t13-,14-,15+/m0/s1
InChIKeyQAEPJPFCZISRTB-SOUVJXGZSA-N
XLogP0.62
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-cyclohexylpropanamide
CID 155514108
N-[2-(bicyclo[2.2.1]heptane-3-carbonylamino)ethyl]bicyclo[2.2.1]heptane-3-carboxamide
CID 2932661
1-Piperidinecarboxamide, N-methyl-N-(3-methyl-2-norbornylmethyl)-
CID 210564
2-Norbornanecarboxamide, N-(3-(diethylamino)propyl)-, hydrochloride
CID 3063898
1-{Bicyclo[2.2.1]heptane-2-carbonyl}-4-ethylpiperazine
CID 5060832
N-[3-(morpholin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 2853700
N-[2-(morpholin-4-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4989658
2-(2-Bicyclo[2.2.1]heptanyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 42890922
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 47114450
1-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]piperidine-4-carboxamide
CID 51072648
5-[2-(2-Bicyclo[2.2.1]heptanylmethyl)pyrrolidine-1-carbonyl]piperidin-2-one
CID 72024599
3-[2-[(2-Cyclohexylacetyl)amino]propanoylamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 72128880

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 98759277) is (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QAEPJPFCZISRTB-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(21)19-6-8-20(9-7-19)16(22)4-5-18-17(23)15-11-13-2-3-14(15)10-13/h13-15H,2-11H2,1H3,(H,18,23)/t13-,14-,15+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98759277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).