7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate

C26H29ClN4O2 — CID 176695652

IUPAC7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate
SMILESCc1cc(C)c(-c2cc3cc(NC(=O)OC4CC5(CCNCC5)C4)ncc3c(C)c2Cl)cn1
InChIInChI=1S/C26H29ClN4O2/c1-15-8-16(2)29-13-21(15)20-9-18-10-23(30-14-22(18)17(3)24(20)27)31-25(32)33-19-11-26(12-19)4-6-28-7-5-26/h8-10,13-14,19,28H,4-7,11-12H2,1-3H3,(H,30,31,32)
InChIKeyJQCCMONXUNFYFN-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.96
Rot. Bonds3

About 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate

7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate (PubChem CID 176695652) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate
PubChem CID176695652
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate
SMILESCc1cc(C)c(-c2cc3cc(NC(=O)OC4CC5(CCNCC5)C4)ncc3c(C)c2Cl)cn1
InChIInChI=1S/C26H29ClN4O2/c1-15-8-16(2)29-13-21(15)20-9-18-10-23(30-14-22(18)17(3)24(20)27)31-25(32)33-19-11-26(12-19)4-6-28-7-5-26/h8-10,13-14,19,28H,4-7,11-12H2,1-3H3,(H,30,31,32)
InChIKeyJQCCMONXUNFYFN-UHFFFAOYSA-N
XLogP5.96
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate?
The IUPAC name of 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate (CID 176695652) is 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate.
What is the SMILES notation for 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate?
The canonical SMILES for 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate is Cc1cc(C)c(-c2cc3cc(NC(=O)OC4CC5(CCNCC5)C4)ncc3c(C)c2Cl)cn1.
What is the InChIKey of 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate?
The InChIKey is JQCCMONXUNFYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-15-8-16(2)29-13-21(15)20-9-18-10-23(30-14-22(18)17(3)24(20)27)31-25(32)33-19-11-26(12-19)4-6-28-7-5-26/h8-10,13-14,19,28H,4-7,11-12H2,1-3H3,(H,30,31,32).
What are the key properties of 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate?
7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate has a molecular weight of 465.00 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azaspiro[3.5]nonan-2-yl N-[7-chloro-6-(4,6-dimethyl-3-pyridinyl)-8-methylisoquinolin-3-yl]carbamate is sourced from PubChem (CID 176695652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).