tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate

C24H35N3O5 — CID 167367601

IUPACtert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate
SMILESCc1nocc1COc1ccc2c(c1C)CCN(CC[C@@H](O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H35N3O5/c1-16-21-9-11-27(10-8-20(28)12-25-23(29)32-24(3,4)5)13-18(21)6-7-22(16)30-14-19-15-31-26-17(19)2/h6-7,15,20,28H,8-14H2,1-5H3,(H,25,29)/t20-/m1/s1
InChIKeyAYPULWNCDZZBDS-HXUWFJFHSA-N
MW445.56 g/mol
LogP3.50
Rot. Bonds8

About tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate (PubChem CID 167367601) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate
PubChem CID167367601
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate
SMILESCc1nocc1COc1ccc2c(c1C)CCN(CC[C@@H](O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C24H35N3O5/c1-16-21-9-11-27(10-8-20(28)12-25-23(29)32-24(3,4)5)13-18(21)6-7-22(16)30-14-19-15-31-26-17(19)2/h6-7,15,20,28H,8-14H2,1-5H3,(H,25,29)/t20-/m1/s1
InChIKeyAYPULWNCDZZBDS-HXUWFJFHSA-N
XLogP3.50
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate (CID 167367601) is tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate is Cc1nocc1COc1ccc2c(c1C)CCN(CC[C@@H](O)CNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate?
The InChIKey is AYPULWNCDZZBDS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-16-21-9-11-27(10-8-20(28)12-25-23(29)32-24(3,4)5)13-18(21)6-7-22(16)30-14-19-15-31-26-17(19)2/h6-7,15,20,28H,8-14H2,1-5H3,(H,25,29)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate?
tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-4-[5-methyl-6-[(3-methyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]carbamate is sourced from PubChem (CID 167367601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).