N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide

C28H29N5O2 — CID 168858903

IUPACN-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCNC(=O)c3ccccc3)nc1CO)CC2
InChIInChI=1S/C28H29N5O2/c29-25-23-11-5-4-9-21(23)17-28(25)12-15-33(16-13-28)26-24(19-34)32-22(18-31-26)10-6-14-30-27(35)20-7-2-1-3-8-20/h1-5,7-9,11,18,25,34H,12-17,19,29H2,(H,30,35)/t25-/m1/s1
InChIKeyRXTHVPKDMKHNNI-RUZDIDTESA-N
MW467.57 g/mol
LogP2.59
Rot. Bonds4

About N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide

N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide (PubChem CID 168858903) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide
PubChem CID168858903
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide
SMILESN[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCNC(=O)c3ccccc3)nc1CO)CC2
InChIInChI=1S/C28H29N5O2/c29-25-23-11-5-4-9-21(23)17-28(25)12-15-33(16-13-28)26-24(19-34)32-22(18-31-26)10-6-14-30-27(35)20-7-2-1-3-8-20/h1-5,7-9,11,18,25,34H,12-17,19,29H2,(H,30,35)/t25-/m1/s1
InChIKeyRXTHVPKDMKHNNI-RUZDIDTESA-N
XLogP2.59
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide?
The IUPAC name of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide (CID 168858903) is N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide.
What is the SMILES notation for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide?
The canonical SMILES for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide is N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCNC(=O)c3ccccc3)nc1CO)CC2.
What is the InChIKey of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide?
The InChIKey is RXTHVPKDMKHNNI-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N5O2/c29-25-23-11-5-4-9-21(23)17-28(25)12-15-33(16-13-28)26-24(19-34)32-22(18-31-26)10-6-14-30-27(35)20-7-2-1-3-8-20/h1-5,7-9,11,18,25,34H,12-17,19,29H2,(H,30,35)/t25-/m1/s1.
What are the key properties of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide?
N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]benzamide is sourced from PubChem (CID 168858903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).