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

C28H29N5O3 — CID 168858912

IUPAC4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide
SMILESNC(=O)c1ccc(OCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cc1
InChIInChI=1S/C28H29N5O3/c29-25-23-6-2-1-4-20(23)16-28(25)11-13-33(14-12-28)27-24(18-34)32-21(17-31-27)5-3-15-36-22-9-7-19(8-10-22)26(30)35/h1-2,4,6-10,17,25,34H,11-16,18,29H2,(H2,30,35)/t25-/m1/s1
InChIKeyLVCJPDXEKHHSPA-RUZDIDTESA-N
MW483.57 g/mol
LogP2.34
Rot. Bonds5

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

4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide (PubChem CID 168858912) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide.

Molecular Properties

Compound Name4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide
PubChem CID168858912
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide
SMILESNC(=O)c1ccc(OCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cc1
InChIInChI=1S/C28H29N5O3/c29-25-23-6-2-1-4-20(23)16-28(25)11-13-33(14-12-28)27-24(18-34)32-21(17-31-27)5-3-15-36-22-9-7-19(8-10-22)26(30)35/h1-2,4,6-10,17,25,34H,11-16,18,29H2,(H2,30,35)/t25-/m1/s1
InChIKeyLVCJPDXEKHHSPA-RUZDIDTESA-N
XLogP2.34
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?
The IUPAC name of 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide (CID 168858912) is 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide.
What is the SMILES notation for 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?
The canonical SMILES for 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide is NC(=O)c1ccc(OCC#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)cc1.
What is the InChIKey of 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?
The InChIKey is LVCJPDXEKHHSPA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N5O3/c29-25-23-6-2-1-4-20(23)16-28(25)11-13-33(14-12-28)27-24(18-34)32-21(17-31-27)5-3-15-36-22-9-7-19(8-10-22)26(30)35/h1-2,4,6-10,17,25,34H,11-16,18,29H2,(H2,30,35)/t25-/m1/s1.
What are the key properties of 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide?
4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide has a molecular weight of 483.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynoxy]benzamide is sourced from PubChem (CID 168858912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).