(2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

C20H24N6O2 — CID 163310672

IUPAC(2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESO=C(NCCCn1ccnn1)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H24N6O2/c27-18(21-8-4-10-25-12-9-22-24-25)16-13-14-5-3-11-26(14)20(16)15-6-1-2-7-17(15)23-19(20)28/h1-2,6-7,9,12,14,16H,3-5,8,10-11,13H2,(H,21,27)(H,23,28)/t14-,16+,20+/m1/s1
InChIKeyGVPXXGNSZZSBOH-IIMJZQEZSA-N
MW380.45 g/mol
LogP1.12
Rot. Bonds5

About (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

(2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (PubChem CID 163310672) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
PubChem CID163310672
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESO=C(NCCCn1ccnn1)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C20H24N6O2/c27-18(21-8-4-10-25-12-9-22-24-25)16-13-14-5-3-11-26(14)20(16)15-6-1-2-7-17(15)23-19(20)28/h1-2,6-7,9,12,14,16H,3-5,8,10-11,13H2,(H,21,27)(H,23,28)/t14-,16+,20+/m1/s1
InChIKeyGVPXXGNSZZSBOH-IIMJZQEZSA-N
XLogP1.12
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R,8R)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318561
(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
formic acid;(2R,3R,8R)-N-(2-morpholin-4-ylethyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 166599469
(2S,3R,8R)-N-[(2-amino-3-pyridinyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164699982
N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187
N-[(2-ethoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553733
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
(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
(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
1'-methyl-N-(3-morpholin-4-ylpropyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-indole]-2-carboxamide
CID 126459541

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The IUPAC name of (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (CID 163310672) is (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.
What is the SMILES notation for (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The canonical SMILES for (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is O=C(NCCCn1ccnn1)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The InChIKey is GVPXXGNSZZSBOH-IIMJZQEZSA-N. The full InChI is InChI=1S/C20H24N6O2/c27-18(21-8-4-10-25-12-9-22-24-25)16-13-14-5-3-11-26(14)20(16)15-6-1-2-7-17(15)23-19(20)28/h1-2,6-7,9,12,14,16H,3-5,8,10-11,13H2,(H,21,27)(H,23,28)/t14-,16+,20+/m1/s1.
What are the key properties of (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
(2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8R)-2'-oxo-N-[3-(triazol-1-yl)propyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is sourced from PubChem (CID 163310672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).