(3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide

C27H31Cl2N5O2 — CID 155401109

IUPAC(3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
SMILESCC1=NC(N2CCC3(CC2)Cc2ccc(C(N)=O)cc2[C@H]3N)=C(CO)NC1(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H31Cl2N5O2/c1-15-26(2,19-4-3-5-20(28)22(19)29)33-21(14-35)25(32-15)34-10-8-27(9-11-34)13-17-7-6-16(24(31)36)12-18(17)23(27)30/h3-7,12,23,33,35H,8-11,13-14,30H2,1-2H3,(H2,31,36)/t23-,26?/m1/s1
InChIKeyXZDWOMAUVSERLN-GEPVFLLWSA-N
MW528.48 g/mol
LogP3.87
Rot. Bonds4

About (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide

(3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide (PubChem CID 155401109) has the molecular formula C27H31Cl2N5O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
PubChem CID155401109
Molecular FormulaC27H31Cl2N5O2
Molecular Weight528.48 g/mol
Exact Mass527.19
IUPAC Name(3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide
SMILESCC1=NC(N2CCC3(CC2)Cc2ccc(C(N)=O)cc2[C@H]3N)=C(CO)NC1(C)c1cccc(Cl)c1Cl
InChIInChI=1S/C27H31Cl2N5O2/c1-15-26(2,19-4-3-5-20(28)22(19)29)33-21(14-35)25(32-15)34-10-8-27(9-11-34)13-17-7-6-16(24(31)36)12-18(17)23(27)30/h3-7,12,23,33,35H,8-11,13-14,30H2,1-2H3,(H2,31,36)/t23-,26?/m1/s1
InChIKeyXZDWOMAUVSERLN-GEPVFLLWSA-N
XLogP3.87
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?
The IUPAC name of (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide (CID 155401109) is (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide.
What is the SMILES notation for (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?
The canonical SMILES for (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide is CC1=NC(N2CCC3(CC2)Cc2ccc(C(N)=O)cc2[C@H]3N)=C(CO)NC1(C)c1cccc(Cl)c1Cl.
What is the InChIKey of (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?
The InChIKey is XZDWOMAUVSERLN-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2/c1-15-26(2,19-4-3-5-20(28)22(19)29)33-21(14-35)25(32-15)34-10-8-27(9-11-34)13-17-7-6-16(24(31)36)12-18(17)23(27)30/h3-7,12,23,33,35H,8-11,13-14,30H2,1-2H3,(H2,31,36)/t23-,26?/m1/s1.
What are the key properties of (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide?
(3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1'-[6-(2,3-dichlorophenyl)-2-(hydroxymethyl)-5,6-dimethyl-1H-pyrazin-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 155401109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).