2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C27H36N8O3 — CID 58883264

IUPAC2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)n3)ccn2)C[C@@H]1C
InChIInChI=1S/C27H36N8O3/c1-18-14-33(15-19(2)35(18)20(3)36)24-13-23(11-12-28-24)34-17-29-25(32-34)30-21-7-9-22(10-8-21)31-26(37)38-16-27(4,5)6/h7-13,17-19H,14-16H2,1-6H3,(H,30,32)(H,31,37)/t18-,19+
InChIKeyHVQQIAMCYGRIKM-KDURUIRLSA-N
MW520.64 g/mol
LogP4.45
Rot. Bonds6

About 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate

2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58883264) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
PubChem CID58883264
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)n3)ccn2)C[C@@H]1C
InChIInChI=1S/C27H36N8O3/c1-18-14-33(15-19(2)35(18)20(3)36)24-13-23(11-12-28-24)34-17-29-25(32-34)30-21-7-9-22(10-8-21)31-26(37)38-16-27(4,5)6/h7-13,17-19H,14-16H2,1-6H3,(H,30,32)(H,31,37)/t18-,19+
InChIKeyHVQQIAMCYGRIKM-KDURUIRLSA-N
XLogP4.45
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58883264) is 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)n3)ccn2)C[C@@H]1C.
What is the InChIKey of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The InChIKey is HVQQIAMCYGRIKM-KDURUIRLSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-18-14-33(15-19(2)35(18)20(3)36)24-13-23(11-12-28-24)34-17-29-25(32-34)30-21-7-9-22(10-8-21)31-26(37)38-16-27(4,5)6/h7-13,17-19H,14-16H2,1-6H3,(H,30,32)(H,31,37)/t18-,19+.
What are the key properties of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 520.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 58883264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).