(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide

C24H31N3O3 — CID 124869417

IUPAC(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccccc1CN1CCCCC1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H31N3O3/c1-15(27-23(29)20-16-9-10-17(13-16)21(20)24(27)30)22(28)25-19-8-4-3-7-18(19)14-26-11-5-2-6-12-26/h3-4,7-8,15-17,20-21H,2,5-6,9-14H2,1H3,(H,25,28)/t15-,16+,17+,20-,21+/m1/s1
InChIKeyPBURPTYVIMFIBE-COPBIKPMSA-N
MW409.53 g/mol
LogP3.03
Rot. Bonds5

About (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide

(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide (PubChem CID 124869417) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide
PubChem CID124869417
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccccc1CN1CCCCC1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H31N3O3/c1-15(27-23(29)20-16-9-10-17(13-16)21(20)24(27)30)22(28)25-19-8-4-3-7-18(19)14-26-11-5-2-6-12-26/h3-4,7-8,15-17,20-21H,2,5-6,9-14H2,1H3,(H,25,28)/t15-,16+,17+,20-,21+/m1/s1
InChIKeyPBURPTYVIMFIBE-COPBIKPMSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide with MolForge

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175798
(2R)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-ethylphenyl)propanamide
CID 98278876
(2R)-2-amino-4-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 104902926
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11945518
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)propanamide
CID 98124688
(3aR,6aS)-2-methyl-1,3-dioxo-N-[2-(piperidin-1-ylmethyl)phenyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 72854718
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
2-cyclopentyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 71896430
3-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 102778235
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide (CID 124869417) is (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide is C[C@H](C(=O)Nc1ccccc1CN1CCCCC1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is PBURPTYVIMFIBE-COPBIKPMSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(27-23(29)20-16-9-10-17(13-16)21(20)24(27)30)22(28)25-19-8-4-3-7-18(19)14-26-11-5-2-6-12-26/h3-4,7-8,15-17,20-21H,2,5-6,9-14H2,1H3,(H,25,28)/t15-,16+,17+,20-,21+/m1/s1.
What are the key properties of (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide?
(2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[2-(piperidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 124869417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).