(2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

C21H25N5O2 — CID 164696130

IUPAC(2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCN(CCc1cn[nH]c1)C(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H25N5O2/c1-25(10-8-14-12-22-23-13-14)19(27)17-11-15-5-4-9-26(15)21(17)16-6-2-3-7-18(16)24-20(21)28/h2-3,6-7,12-13,15,17H,4-5,8-11H2,1H3,(H,22,23)(H,24,28)/t15-,17-,21+/m1/s1
InChIKeyBLOXKFALUAWEQX-CEQIKUNHSA-N
MW379.46 g/mol
LogP1.74
Rot. Bonds4

About (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

(2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (PubChem CID 164696130) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
PubChem CID164696130
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCN(CCc1cn[nH]c1)C(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C21H25N5O2/c1-25(10-8-14-12-22-23-13-14)19(27)17-11-15-5-4-9-26(15)21(17)16-6-2-3-7-18(16)24-20(21)28/h2-3,6-7,12-13,15,17H,4-5,8-11H2,1H3,(H,22,23)(H,24,28)/t15-,17-,21+/m1/s1
InChIKeyBLOXKFALUAWEQX-CEQIKUNHSA-N
XLogP1.74
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,8R)-N-(2-hydroxyethyl)-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163306683
(2R,3R,8R)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163312369
(2S,3R,8R)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163315077
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(5R,6R,8R)-6-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307955
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163305639
(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163306913
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(5R,6R,8R)-6-(3-phenoxyazetidine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163309415
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The IUPAC name of (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (CID 164696130) is (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.
What is the SMILES notation for (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The canonical SMILES for (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is CN(CCc1cn[nH]c1)C(=O)[C@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The InChIKey is BLOXKFALUAWEQX-CEQIKUNHSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(10-8-14-12-22-23-13-14)19(27)17-11-15-5-4-9-26(15)21(17)16-6-2-3-7-18(16)24-20(21)28/h2-3,6-7,12-13,15,17H,4-5,8-11H2,1H3,(H,22,23)(H,24,28)/t15-,17-,21+/m1/s1.
What are the key properties of (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
(2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8R)-N-methyl-2'-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is sourced from PubChem (CID 164696130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).