(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

C21H25N5O2 — CID 163312369

IUPAC(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
SMILESCc1cnc(CN(C)C(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)[nH]1
InChIInChI=1S/C21H25N5O2/c1-13-11-22-18(23-13)12-25(2)19(27)16-10-14-6-5-9-26(14)21(16)15-7-3-4-8-17(15)24-20(21)28/h3-4,7-8,11,14,16H,5-6,9-10,12H2,1-2H3,(H,22,23)(H,24,28)/t14-,16+,21+/m1/s1
InChIKeyBBSRSERPWOAUDE-ZJTDPSCFSA-N
MW379.46 g/mol
LogP2.01
Rot. Bonds3

About (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

(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 (PubChem CID 163312369) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163312369
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(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
SMILESCc1cnc(CN(C)C(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)[nH]1
InChIInChI=1S/C21H25N5O2/c1-13-11-22-18(23-13)12-25(2)19(27)16-10-14-6-5-9-26(14)21(16)15-7-3-4-8-17(15)24-20(21)28/h3-4,7-8,11,14,16H,5-6,9-10,12H2,1-2H3,(H,22,23)(H,24,28)/t14-,16+,21+/m1/s1
InChIKeyBBSRSERPWOAUDE-ZJTDPSCFSA-N
XLogP2.01
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.01
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
(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
(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
(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
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
(2S,3R,8R)-2'-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163304744
(2S,3R,8R)-N-[(1-methylimidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695063
(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,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307041
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
(6S,7R,8aR)-N,N-dimethyl-2-(oxane-4-carbonyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide
CID 155901225

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnc(CN(C)C(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)[nH]1.
What is the InChIKey of (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?
The InChIKey is BBSRSERPWOAUDE-ZJTDPSCFSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-11-22-18(23-13)12-25(2)19(27)16-10-14-6-5-9-26(14)21(16)15-7-3-4-8-17(15)24-20(21)28/h3-4,7-8,11,14,16H,5-6,9-10,12H2,1-2H3,(H,22,23)(H,24,28)/t14-,16+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.46 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163312369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).