1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C38H40Cl2FN5O3 — CID 170696361

IUPAC1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2
InChIInChI=1S/C38H40Cl2FN5O3/c1-24(47)46-22-38(23-46)20-45(21-38)18-26-8-9-32(43-37(26)49-3)30-7-4-6-28(34(30)39)29-10-13-42-36(35(29)40)27-16-25-11-15-44(14-5-12-41)19-31(25)33(17-27)48-2/h4,6-10,13,16-17H,5,11-12,14-15,18-23H2,1-3H3
InChIKeySUKVHNUIYDQOJU-UHFFFAOYSA-N
MW704.67 g/mol
LogP7.18
Rot. Bonds10

About 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 170696361) has the molecular formula C38H40Cl2FN5O3 and a molecular weight of 704.67 g/mol. Its IUPAC name is 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID170696361
Molecular FormulaC38H40Cl2FN5O3
Molecular Weight704.67 g/mol
Exact Mass703.25
IUPAC Name1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2
InChIInChI=1S/C38H40Cl2FN5O3/c1-24(47)46-22-38(23-46)20-45(21-38)18-26-8-9-32(43-37(26)49-3)30-7-4-6-28(34(30)39)29-10-13-42-36(35(29)40)27-16-25-11-15-44(14-5-12-41)19-31(25)33(17-27)48-2/h4,6-10,13,16-17H,5,11-12,14-15,18-23H2,1-3H3
InChIKeySUKVHNUIYDQOJU-UHFFFAOYSA-N
XLogP7.18
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 170696361) is 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is COc1cc(-c2nccc(-c3cccc(-c4ccc(CN5CC6(C5)CN(C(C)=O)C6)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2.
What is the InChIKey of 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is SUKVHNUIYDQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2FN5O3/c1-24(47)46-22-38(23-46)20-45(21-38)18-26-8-9-32(43-37(26)49-3)30-7-4-6-28(34(30)39)29-10-13-42-36(35(29)40)27-16-25-11-15-44(14-5-12-41)19-31(25)33(17-27)48-2/h4,6-10,13,16-17H,5,11-12,14-15,18-23H2,1-3H3.
What are the key properties of 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 704.67 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-[2-chloro-3-[3-chloro-2-[2-(3-fluoropropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 170696361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).