tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

C26H34Cl2N4O3 — CID 134183201

IUPACtert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H34Cl2N4O3/c1-16-22(17-7-5-8-18(27)21(17)28)30-19(15-33)23(29-16)32-13-11-26(12-14-32)10-6-9-20(26)31-24(34)35-25(2,3)4/h5,7-8,20,33H,6,9-15H2,1-4H3,(H,31,34)/t20-/m1/s1
InChIKeyMJOXWECBINBFJG-HXUWFJFHSA-N
MW521.49 g/mol
LogP5.91
Rot. Bonds4

About tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 134183201) has the molecular formula C26H34Cl2N4O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID134183201
Molecular FormulaC26H34Cl2N4O3
Molecular Weight521.49 g/mol
Exact Mass520.20
IUPAC Nametert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H34Cl2N4O3/c1-16-22(17-7-5-8-18(27)21(17)28)30-19(15-33)23(29-16)32-13-11-26(12-14-32)10-6-9-20(26)31-24(34)35-25(2,3)4/h5,7-8,20,33H,6,9-15H2,1-4H3,(H,31,34)/t20-/m1/s1
InChIKeyMJOXWECBINBFJG-HXUWFJFHSA-N
XLogP5.91
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 134183201) is tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is Cc1nc(N2CCC3(CCC[C@H]3NC(=O)OC(C)(C)C)CC2)c(CO)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is MJOXWECBINBFJG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34Cl2N4O3/c1-16-22(17-7-5-8-18(27)21(17)28)30-19(15-33)23(29-16)32-13-11-26(12-14-32)10-6-9-20(26)31-24(34)35-25(2,3)4/h5,7-8,20,33H,6,9-15H2,1-4H3,(H,31,34)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 521.49 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 134183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).