tert-butyl N-[(3S,4S)-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 135257193

IUPACtert-butyl N-[(3S,4S)-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)[C@@H]1NC(=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-MGPUTAFESA-N
MW533.46 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl N-[(3S,4S)-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,4S)-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 135257193) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-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,4S)-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 CID135257193
Molecular FormulaC25H30Cl2N6O3
Molecular Weight533.46 g/mol
Exact Mass532.18
IUPAC Nametert-butyl N-[(3S,4S)-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)[C@@H]1NC(=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-MGPUTAFESA-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,4S)-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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Related Compounds

tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
CID 163566363
CID 163566363
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 169099787
tert-butyl N-[(3S,4S)-8-[5-[[3-chloro-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166915288
8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743800
6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300195
tert-butyl N-[(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535877
tert-butyl N-[(3S,4S)-8-[5-[3-(benzenesulfonylcarbamoylamino)-2-chlorophenyl]sulfanyl-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 170088376
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
tert-butyl N-[(3S,4S)-3-methyl-8-(8-thieno[2,3-b]pyridin-4-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 146535983
6-(2,3-dichlorophenyl)-5-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 138735000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-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,4S)-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 135257193) is tert-butyl N-[(3S,4S)-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,4S)-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,4S)-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)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-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-MGPUTAFESA-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,4S)-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,4S)-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,4S)-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 135257193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).