(1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C29H28N6 — CID 139512132

IUPAC(1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCc1nc2c(ccn2-c2cccc3ncccc23)nc1C1c2ccccc2[C@@H](N)C12CCNCC2
InChIInChI=1S/C29H28N6/c1-18-26(25-19-6-2-3-7-20(19)27(30)29(25)12-15-31-16-13-29)34-23-11-17-35(28(23)33-18)24-10-4-9-22-21(24)8-5-14-32-22/h2-11,14,17,25,27,31H,12-13,15-16,30H2,1H3/t25?,27-/m1/s1
InChIKeyITCMDRPCOPVNCQ-ZCJYOONXSA-N
MW460.59 g/mol
LogP4.79
Rot. Bonds2

About (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 139512132) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID139512132
Molecular FormulaC29H28N6
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name(1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCc1nc2c(ccn2-c2cccc3ncccc23)nc1C1c2ccccc2[C@@H](N)C12CCNCC2
InChIInChI=1S/C29H28N6/c1-18-26(25-19-6-2-3-7-20(19)27(30)29(25)12-15-31-16-13-29)34-23-11-17-35(28(23)33-18)24-10-4-9-22-21(24)8-5-14-32-22/h2-11,14,17,25,27,31H,12-13,15-16,30H2,1H3/t25?,27-/m1/s1
InChIKeyITCMDRPCOPVNCQ-ZCJYOONXSA-N
XLogP4.79
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 139512132) is (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is Cc1nc2c(ccn2-c2cccc3ncccc23)nc1C1c2ccccc2[C@@H](N)C12CCNCC2.
What is the InChIKey of (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is ITCMDRPCOPVNCQ-ZCJYOONXSA-N. The full InChI is InChI=1S/C29H28N6/c1-18-26(25-19-6-2-3-7-20(19)27(30)29(25)12-15-31-16-13-29)34-23-11-17-35(28(23)33-18)24-10-4-9-22-21(24)8-5-14-32-22/h2-11,14,17,25,27,31H,12-13,15-16,30H2,1H3/t25?,27-/m1/s1.
What are the key properties of (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 460.59 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(3-methyl-5-quinolin-5-ylpyrrolo[2,3-b]pyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 139512132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).