N-[[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-oxaspiro[3.3]heptan-6-amine

C37H39Cl2FN4O3 — CID 170696177

IUPACN-[[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-oxaspiro[3.3]heptan-6-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(COC6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2
InChIInChI=1S/C37H39Cl2FN4O3/c1-45-32-16-25(15-23-10-14-44(13-4-11-40)20-30(23)32)35-34(39)28(9-12-41-35)27-5-3-6-29(33(27)38)31-8-7-24(36(43-31)46-2)19-42-26-17-37(18-26)21-47-22-37/h3,5-9,12,15-16,26,42H,4,10-11,13-14,17-22H2,1-2H3
InChIKeySURWEUIVFHHSSG-UHFFFAOYSA-N
MW677.65 g/mol
LogP7.79
Rot. Bonds11

About N-[[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-oxaspiro[3.3]heptan-6-amine

N-[[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-oxaspiro[3.3]heptan-6-amine (PubChem CID 170696177) has the molecular formula C37H39Cl2FN4O3 and a molecular weight of 677.65 g/mol. Its IUPAC name is N-[[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-oxaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-[[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-oxaspiro[3.3]heptan-6-amine
PubChem CID170696177
Molecular FormulaC37H39Cl2FN4O3
Molecular Weight677.65 g/mol
Exact Mass676.24
IUPAC NameN-[[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-oxaspiro[3.3]heptan-6-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(COC6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2
InChIInChI=1S/C37H39Cl2FN4O3/c1-45-32-16-25(15-23-10-14-44(13-4-11-40)20-30(23)32)35-34(39)28(9-12-41-35)27-5-3-6-29(33(27)38)31-8-7-24(36(43-31)46-2)19-42-26-17-37(18-26)21-47-22-37/h3,5-9,12,15-16,26,42H,4,10-11,13-14,17-22H2,1-2H3
InChIKeySURWEUIVFHHSSG-UHFFFAOYSA-N
XLogP7.79
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[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-oxaspiro[3.3]heptan-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[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-oxaspiro[3.3]heptan-6-amine?
The IUPAC name of N-[[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-oxaspiro[3.3]heptan-6-amine (CID 170696177) is N-[[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-oxaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-[[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-oxaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-[[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-oxaspiro[3.3]heptan-6-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CC6(COC6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCCF)CC2.
What is the InChIKey of N-[[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-oxaspiro[3.3]heptan-6-amine?
The InChIKey is SURWEUIVFHHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2FN4O3/c1-45-32-16-25(15-23-10-14-44(13-4-11-40)20-30(23)32)35-34(39)28(9-12-41-35)27-5-3-6-29(33(27)38)31-8-7-24(36(43-31)46-2)19-42-26-17-37(18-26)21-47-22-37/h3,5-9,12,15-16,26,42H,4,10-11,13-14,17-22H2,1-2H3.
What are the key properties of N-[[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-oxaspiro[3.3]heptan-6-amine?
N-[[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-oxaspiro[3.3]heptan-6-amine has a molecular weight of 677.65 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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-oxaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 170696177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).