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Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H43N5O6 — CID 155130964

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1c(C(=O)NC[C@@H](O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)ccnc1NC1CCN(C(C)=O)CC1
InChIInChI=1S/C31H43N5O6/c1-6-41-27-24(11-14-32-28(27)34-23-12-15-35(16-13-23)20(2)37)29(39)33-18-26(38)25-17-21-9-7-8-10-22(21)19-36(25)30(40)42-31(3,4)5/h7-11,14,23,25-26,38H,6,12-13,15-19H2,1-5H3,(H,32,34)(H,33,39)/t25?,26-/m1/s1
InChIKeyLAAMOXQCRIMWED-FXDYGKIASA-N
MW581.71 g/mol
LogP3.36
Rot. Bonds8

About Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155130964) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155130964
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Nametert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1c(C(=O)NC[C@@H](O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)ccnc1NC1CCN(C(C)=O)CC1
InChIInChI=1S/C31H43N5O6/c1-6-41-27-24(11-14-32-28(27)34-23-12-15-35(16-13-23)20(2)37)29(39)33-18-26(38)25-17-21-9-7-8-10-22(21)19-36(25)30(40)42-31(3,4)5/h7-11,14,23,25-26,38H,6,12-13,15-19H2,1-5H3,(H,32,34)(H,33,39)/t25?,26-/m1/s1
InChIKeyLAAMOXQCRIMWED-FXDYGKIASA-N
XLogP3.36
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155130964) is tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOc1c(C(=O)NC[C@@H](O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)ccnc1NC1CCN(C(C)=O)CC1.
What is the InChIKey of Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LAAMOXQCRIMWED-FXDYGKIASA-N. The full InChI is InChI=1S/C31H43N5O6/c1-6-41-27-24(11-14-32-28(27)34-23-12-15-35(16-13-23)20(2)37)29(39)33-18-26(38)25-17-21-9-7-8-10-22(21)19-36(25)30(40)42-31(3,4)5/h7-11,14,23,25-26,38H,6,12-13,15-19H2,1-5H3,(H,32,34)(H,33,39)/t25?,26-/m1/s1.
What are the key properties of Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 581.71 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[(1R)-2-[[2-[(1-acetylpiperidin-4-yl)amino]-3-ethoxypyridine-4-carbonyl]amino]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155130964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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