N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

C22H37N5O3 — CID 98537150

IUPACN-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESC[C@H](NC(=O)NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H37N5O3/c1-16(19-13-17-4-5-18(19)12-17)23-22(30)24-20(28)14-25-8-10-26(11-9-25)15-21(29)27-6-2-3-7-27/h16-19H,2-15H2,1H3,(H2,23,24,28,30)/t16-,17-,18-,19+/m0/s1
InChIKeyOQBUHGHLXFQMBK-CADBVGFASA-N
MW419.57 g/mol
LogP0.88
Rot. Bonds6

About N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (PubChem CID 98537150) has the molecular formula C22H37N5O3 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
PubChem CID98537150
Molecular FormulaC22H37N5O3
Molecular Weight419.57 g/mol
Exact Mass419.29
IUPAC NameN-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESC[C@H](NC(=O)NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H37N5O3/c1-16(19-13-17-4-5-18(19)12-17)23-22(30)24-20(28)14-25-8-10-26(11-9-25)15-21(29)27-6-2-3-7-27/h16-19H,2-15H2,1H3,(H2,23,24,28,30)/t16-,17-,18-,19+/m0/s1
InChIKeyOQBUHGHLXFQMBK-CADBVGFASA-N
XLogP0.88
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide with MolForge

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Related Compounds

N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 98537147
2-[4-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55410900
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 6981850
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 98219029
2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 30968389
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 98124247
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 43179794
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]azepane-1-carboxamide
CID 115583046
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113999
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 78765721
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 98161251
N-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 129375991

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (CID 98537150) is N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is C[C@H](NC(=O)NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The InChIKey is OQBUHGHLXFQMBK-CADBVGFASA-N. The full InChI is InChI=1S/C22H37N5O3/c1-16(19-13-17-4-5-18(19)12-17)23-22(30)24-20(28)14-25-8-10-26(11-9-25)15-21(29)27-6-2-3-7-27/h16-19H,2-15H2,1H3,(H2,23,24,28,30)/t16-,17-,18-,19+/m0/s1.
What are the key properties of N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 98537150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).