tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C41H46N8O3 — CID 89498530

IUPACtert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5cn6ccncc6n5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C41H46N8O3/c1-25-32(20-43-49(25)24-41-17-26-14-27(18-41)16-28(15-26)19-41)30-8-9-35(46-37(30)39(51)52-40(2,3)4)47-12-10-29-6-5-7-31(33(29)22-47)38(50)45-34-23-48-13-11-42-21-36(48)44-34/h5-9,11,13,20-21,23,26-28H,10,12,14-19,22,24H2,1-4H3,(H,45,50)
InChIKeyNFARBGFUDBOHMK-UHFFFAOYSA-N
MW698.87 g/mol
LogP7.28
Rot. Bonds7

About tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 89498530) has the molecular formula C41H46N8O3 and a molecular weight of 698.87 g/mol. Its IUPAC name is tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
PubChem CID89498530
Molecular FormulaC41H46N8O3
Molecular Weight698.87 g/mol
Exact Mass698.37
IUPAC Nametert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5cn6ccncc6n5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C41H46N8O3/c1-25-32(20-43-49(25)24-41-17-26-14-27(18-41)16-28(15-26)19-41)30-8-9-35(46-37(30)39(51)52-40(2,3)4)47-12-10-29-6-5-7-31(33(29)22-47)38(50)45-34-23-48-13-11-42-21-36(48)44-34/h5-9,11,13,20-21,23,26-28H,10,12,14-19,22,24H2,1-4H3,(H,45,50)
InChIKeyNFARBGFUDBOHMK-UHFFFAOYSA-N
XLogP7.28
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 89498530) is tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5cn6ccncc6n5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The InChIKey is NFARBGFUDBOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O3/c1-25-32(20-43-49(25)24-41-17-26-14-27(18-41)16-28(15-26)19-41)30-8-9-35(46-37(30)39(51)52-40(2,3)4)47-12-10-29-6-5-7-31(33(29)22-47)38(50)45-34-23-48-13-11-42-21-36(48)44-34/h5-9,11,13,20-21,23,26-28H,10,12,14-19,22,24H2,1-4H3,(H,45,50).
What are the key properties of tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 698.87 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(imidazo[1,2-a]pyrazin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).