(2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide

C24H30N6O — CID 136730767

IUPAC(2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)(C)/N=C1\Nc2ncccc2N[C@]12CCN(C(=O)Nc1ccc3c(c1)CCC3)C2
InChIInChI=1S/C24H30N6O/c1-23(2,3)29-21-24(28-19-8-5-12-25-20(19)27-21)11-13-30(15-24)22(31)26-18-10-9-16-6-4-7-17(16)14-18/h5,8-10,12,14,28H,4,6-7,11,13,15H2,1-3H3,(H,26,31)(H,25,27,29)/t24-/m0/s1
InChIKeyXHRMEJNUFHDHIF-DEOSSOPVSA-N
MW418.55 g/mol
LogP4.28
Rot. Bonds1

About (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide

(2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide (PubChem CID 136730767) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide.

Molecular Properties

Compound Name(2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide
PubChem CID136730767
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name(2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide
SMILESCC(C)(C)/N=C1\Nc2ncccc2N[C@]12CCN(C(=O)Nc1ccc3c(c1)CCC3)C2
InChIInChI=1S/C24H30N6O/c1-23(2,3)29-21-24(28-19-8-5-12-25-20(19)27-21)11-13-30(15-24)22(31)26-18-10-9-16-6-4-7-17(16)14-18/h5,8-10,12,14,28H,4,6-7,11,13,15H2,1-3H3,(H,26,31)(H,25,27,29)/t24-/m0/s1
InChIKeyXHRMEJNUFHDHIF-DEOSSOPVSA-N
XLogP4.28
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide?
The IUPAC name of (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide (CID 136730767) is (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide.
What is the SMILES notation for (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide?
The canonical SMILES for (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide is CC(C)(C)/N=C1\Nc2ncccc2N[C@]12CCN(C(=O)Nc1ccc3c(c1)CCC3)C2.
What is the InChIKey of (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide?
The InChIKey is XHRMEJNUFHDHIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N6O/c1-23(2,3)29-21-24(28-19-8-5-12-25-20(19)27-21)11-13-30(15-24)22(31)26-18-10-9-16-6-4-7-17(16)14-18/h5,8-10,12,14,28H,4,6-7,11,13,15H2,1-3H3,(H,26,31)(H,25,27,29)/t24-/m0/s1.
What are the key properties of (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide?
(2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 4.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-tert-butylimino-N-(2,3-dihydro-1H-inden-5-yl)spiro[1,4-dihydropyrido[2,3-b]pyrazine-2,3'-pyrrolidine]-1'-carboxamide is sourced from PubChem (CID 136730767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).