tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate

C29H32N4O2 — CID 122457700

IUPACtert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3cncc(-c4ccc5ccccc5n4)c3c2)CC1
InChIInChI=1S/C29H32N4O2/c1-29(2,3)35-28(34)31-23-12-14-33(15-13-23)19-20-8-9-22-17-30-18-25(24(22)16-20)27-11-10-21-6-4-5-7-26(21)32-27/h4-11,16-18,23H,12-15,19H2,1-3H3,(H,31,34)
InChIKeyWELJWROYJIGFNL-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 122457700) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
PubChem CID122457700
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Nametert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3cncc(-c4ccc5ccccc5n4)c3c2)CC1
InChIInChI=1S/C29H32N4O2/c1-29(2,3)35-28(34)31-23-12-14-33(15-13-23)19-20-8-9-22-17-30-18-25(24(22)16-20)27-11-10-21-6-4-5-7-26(21)32-27/h4-11,16-18,23H,12-15,19H2,1-3H3,(H,31,34)
InChIKeyWELJWROYJIGFNL-UHFFFAOYSA-N
XLogP5.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate (CID 122457700) is tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc3cncc(-c4ccc5ccccc5n4)c3c2)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is WELJWROYJIGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-29(2,3)35-28(34)31-23-12-14-33(15-13-23)19-20-8-9-22-17-30-18-25(24(22)16-20)27-11-10-21-6-4-5-7-26(21)32-27/h4-11,16-18,23H,12-15,19H2,1-3H3,(H,31,34).
What are the key properties of tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-quinolin-2-ylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 122457700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).