tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C25H30Cl2N6O3 — CID 135242264

IUPACtert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)n4ncnc34)CC2)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30Cl2N6O3/c1-15-20(31-23(34)36-24(2,3)4)25(13-35-15)8-10-32(11-9-25)21-22-29-14-30-33(22)18(12-28-21)16-6-5-7-17(26)19(16)27/h5-7,12,14-15,20H,8-11,13H2,1-4H3,(H,31,34)/t15-,20?/m0/s1
InChIKeyPTLMBHPNJHLQPK-OOJLDXBWSA-N
MW533.46 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135242264) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135242264
Molecular FormulaC25H30Cl2N6O3
Molecular Weight533.46 g/mol
Exact Mass532.18
IUPAC Nametert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)n4ncnc34)CC2)C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H30Cl2N6O3/c1-15-20(31-23(34)36-24(2,3)4)25(13-35-15)8-10-32(11-9-25)21-22-29-14-30-33(22)18(12-28-21)16-6-5-7-17(26)19(16)27/h5-7,12,14-15,20H,8-11,13H2,1-4H3,(H,31,34)/t15-,20?/m0/s1
InChIKeyPTLMBHPNJHLQPK-OOJLDXBWSA-N
XLogP5.00
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135242264) is tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3ncc(-c4cccc(Cl)c4Cl)n4ncnc34)CC2)C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is PTLMBHPNJHLQPK-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3/c1-15-20(31-23(34)36-24(2,3)4)25(13-35-15)8-10-32(11-9-25)21-22-29-14-30-33(22)18(12-28-21)16-6-5-7-17(26)19(16)27/h5-7,12,14-15,20H,8-11,13H2,1-4H3,(H,31,34)/t15-,20?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 533.46 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135242264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).