benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C35H36N6O3 — CID 71235758

IUPACbenzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccnc(C)c34)cc2)c1
InChIInChI=1S/C35H36N6O3/c1-3-9-25-17-18-37-30(22-25)38-34(42)28-15-13-27(14-16-28)31-32-24(2)36-19-21-41(32)33(39-31)29-12-7-8-20-40(29)35(43)44-23-26-10-5-4-6-11-26/h4-6,10-11,13-19,21-22,29H,3,7-9,12,20,23H2,1-2H3,(H,37,38,42)/t29-/m0/s1
InChIKeyVIGDUHLRNHTAKI-LJAQVGFWSA-N
MW588.71 g/mol
LogP7.17
Rot. Bonds8

About benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 71235758) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID71235758
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Namebenzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccnc(C)c34)cc2)c1
InChIInChI=1S/C35H36N6O3/c1-3-9-25-17-18-37-30(22-25)38-34(42)28-15-13-27(14-16-28)31-32-24(2)36-19-21-41(32)33(39-31)29-12-7-8-20-40(29)35(43)44-23-26-10-5-4-6-11-26/h4-6,10-11,13-19,21-22,29H,3,7-9,12,20,23H2,1-2H3,(H,37,38,42)/t29-/m0/s1
InChIKeyVIGDUHLRNHTAKI-LJAQVGFWSA-N
XLogP7.17
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 71235758) is benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is CCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccnc(C)c34)cc2)c1.
What is the InChIKey of benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is VIGDUHLRNHTAKI-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-3-9-25-17-18-37-30(22-25)38-34(42)28-15-13-27(14-16-28)31-32-24(2)36-19-21-41(32)33(39-31)29-12-7-8-20-40(29)35(43)44-23-26-10-5-4-6-11-26/h4-6,10-11,13-19,21-22,29H,3,7-9,12,20,23H2,1-2H3,(H,37,38,42)/t29-/m0/s1.
What are the key properties of benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[8-methyl-1-[4-[(4-propyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71235758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).