(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide

C21H26N4O2 — CID 136930406

IUPAC(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
SMILESCc1cc(=O)[nH]c(CCNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)n1
InChIInChI=1S/C21H26N4O2/c1-14-12-20(26)24-19(23-14)9-10-22-21(27)16-13-18(15-6-3-2-4-7-15)25-11-5-8-17(16)25/h2-4,6-7,12,16-18H,5,8-11,13H2,1H3,(H,22,27)(H,23,24,26)/t16-,17+,18-/m0/s1
InChIKeyLSSPYIBSXQFUTQ-KSZLIROESA-N
MW366.47 g/mol
LogP1.96
Rot. Bonds5

About (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide

(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide (PubChem CID 136930406) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
PubChem CID136930406
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
SMILESCc1cc(=O)[nH]c(CCNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)n1
InChIInChI=1S/C21H26N4O2/c1-14-12-20(26)24-19(23-14)9-10-22-21(27)16-13-18(15-6-3-2-4-7-15)25-11-5-8-17(16)25/h2-4,6-7,12,16-18H,5,8-11,13H2,1H3,(H,22,27)(H,23,24,26)/t16-,17+,18-/m0/s1
InChIKeyLSSPYIBSXQFUTQ-KSZLIROESA-N
XLogP1.96
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide with MolForge

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Related Compounds

N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 136607690
N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 136703686
(1S,3S,8R)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118795268
(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118768835
(1S,3S,8R)-N-[3-[cyclopentyl(methyl)amino]propyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118773757
(1S,3S,8R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118761914
(3S)-3-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-1-carboxamide
CID 137065733
(3R)-2-ethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136756274
methyl (2S)-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 137148249
(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118769150
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
(1S,3S,8R)-N-[1-(methoxymethyl)cyclopentyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118762746

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide (CID 136930406) is (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide is Cc1cc(=O)[nH]c(CCNC(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)n1.
What is the InChIKey of (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is LSSPYIBSXQFUTQ-KSZLIROESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-14-12-20(26)24-19(23-14)9-10-22-21(27)16-13-18(15-6-3-2-4-7-15)25-11-5-8-17(16)25/h2-4,6-7,12,16-18H,5,8-11,13H2,1H3,(H,22,27)(H,23,24,26)/t16-,17+,18-/m0/s1.
What are the key properties of (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 136930406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).