tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H39N3O4 — CID 153426380

IUPACtert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2C(=O)OC(C)(C)C)C2CC2)CC1
InChIInChI=1S/C26H39N3O4/c1-17-9-11-28(12-10-17)16-22(18-5-6-18)27-24(31)23-14-19-7-8-21(30)13-20(19)15-29(23)25(32)33-26(2,3)4/h7-8,13,17-18,22-23,30H,5-6,9-12,14-16H2,1-4H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyHTPVMKOWLURAFN-DHIUTWEWSA-N
MW457.62 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 153426380) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID153426380
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nametert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2C(=O)OC(C)(C)C)C2CC2)CC1
InChIInChI=1S/C26H39N3O4/c1-17-9-11-28(12-10-17)16-22(18-5-6-18)27-24(31)23-14-19-7-8-21(30)13-20(19)15-29(23)25(32)33-26(2,3)4/h7-8,13,17-18,22-23,30H,5-6,9-12,14-16H2,1-4H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyHTPVMKOWLURAFN-DHIUTWEWSA-N
XLogP3.68
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 153426380) is tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CCN(C[C@@H](NC(=O)[C@H]2Cc3ccc(O)cc3CN2C(=O)OC(C)(C)C)C2CC2)CC1.
What is the InChIKey of tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HTPVMKOWLURAFN-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-17-9-11-28(12-10-17)16-22(18-5-6-18)27-24(31)23-14-19-7-8-21(30)13-20(19)15-29(23)25(32)33-26(2,3)4/h7-8,13,17-18,22-23,30H,5-6,9-12,14-16H2,1-4H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(1S)-1-cyclopropyl-2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 153426380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).