tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate

C22H31ClN4O4 — CID 166672159

IUPACtert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate
SMILESCn1nccc1COc1ccc2c(c1Cl)CCN(CC(O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31ClN4O4/c1-22(2,3)31-21(29)24-11-17(28)13-27-10-8-18-15(12-27)5-6-19(20(18)23)30-14-16-7-9-25-26(16)4/h5-7,9,17,28H,8,10-14H2,1-4H3,(H,24,29)
InChIKeySCJXPYBXKKSETM-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate

tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate (PubChem CID 166672159) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate
PubChem CID166672159
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Nametert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate
SMILESCn1nccc1COc1ccc2c(c1Cl)CCN(CC(O)CNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H31ClN4O4/c1-22(2,3)31-21(29)24-11-17(28)13-27-10-8-18-15(12-27)5-6-19(20(18)23)30-14-16-7-9-25-26(16)4/h5-7,9,17,28H,8,10-14H2,1-4H3,(H,24,29)
InChIKeySCJXPYBXKKSETM-UHFFFAOYSA-N
XLogP2.90
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate (CID 166672159) is tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate is Cn1nccc1COc1ccc2c(c1Cl)CCN(CC(O)CNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate?
The InChIKey is SCJXPYBXKKSETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c1-22(2,3)31-21(29)24-11-17(28)13-27-10-8-18-15(12-27)5-6-19(20(18)23)30-14-16-7-9-25-26(16)4/h5-7,9,17,28H,8,10-14H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate?
tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate has a molecular weight of 450.97 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-chloro-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 166672159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).