(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one

C22H29N3O — CID 125158594

IUPAC(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2cccnc2)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H29N3O/c26-21-6-4-19(7-11-24-14-16-2-1-10-23-13-16)25(21)15-17-12-18-3-5-20(17)22(18)8-9-22/h1-3,5,10,13,17-20,24H,4,6-9,11-12,14-15H2/t17-,18-,19+,20-/m1/s1
InChIKeyVDCZSTPMYIZDGA-YSTOQKLRSA-N
MW351.49 g/mol
LogP3.15
Rot. Bonds7

About (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one

(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one (PubChem CID 125158594) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one
PubChem CID125158594
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](CCNCc2cccnc2)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C22H29N3O/c26-21-6-4-19(7-11-24-14-16-2-1-10-23-13-16)25(21)15-17-12-18-3-5-20(17)22(18)8-9-22/h1-3,5,10,13,17-20,24H,4,6-9,11-12,14-15H2/t17-,18-,19+,20-/m1/s1
InChIKeyVDCZSTPMYIZDGA-YSTOQKLRSA-N
XLogP3.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568344
(5S)-1-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568341
(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 42247085
(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125163435
1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118754202
ethyl 5-[[2-oxo-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 45175261
2-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 115615049
N-[(1-cyclopropylcyclopropyl)methyl]-1-pyridin-3-ylmethanamine
CID 115757833
(1R,2S,4S)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 124822087
5-[2-[(3-methylphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 45238572
5-[2-(benzylamino)ethyl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-one
CID 45176010
1-(cyclopropylmethyl)-8-(pyridin-3-ylmethylamino)-1-azaspiro[4.5]decan-2-one
CID 97397449

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one (CID 125158594) is (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one is O=C1CC[C@@H](CCNCc2cccnc2)N1C[C@H]1C[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is VDCZSTPMYIZDGA-YSTOQKLRSA-N. The full InChI is InChI=1S/C22H29N3O/c26-21-6-4-19(7-11-24-14-16-2-1-10-23-13-16)25(21)15-17-12-18-3-5-20(17)22(18)8-9-22/h1-3,5,10,13,17-20,24H,4,6-9,11-12,14-15H2/t17-,18-,19+,20-/m1/s1.
What are the key properties of (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one?
(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 351.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 125158594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).