N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine

C42H46FN5O — CID 146301222

IUPACN-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CN6CCCCC6)cnc45)c3C)c2C)ccc1CN1CCCC1
InChIInChI=1S/C42H46FN5O/c1-29-32(24-38(43)33-15-16-35(40(25-33)49-3)28-48-21-7-8-22-48)11-9-12-36(29)37-13-10-14-39(30(37)2)46-42-41-34(17-18-44-42)23-31(26-45-41)27-47-19-5-4-6-20-47/h9-18,23-26H,4-8,19-22,27-28H2,1-3H3,(H,44,46)/b38-24-
InChIKeyDQQJOPMIZCLFKS-CKJBABAKSA-N
MW655.86 g/mol
LogP9.72
Rot. Bonds10

About N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine

N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine (PubChem CID 146301222) has the molecular formula C42H46FN5O and a molecular weight of 655.86 g/mol. Its IUPAC name is N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine.

Molecular Properties

Compound NameN-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine
PubChem CID146301222
Molecular FormulaC42H46FN5O
Molecular Weight655.86 g/mol
Exact Mass655.37
IUPAC NameN-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CN6CCCCC6)cnc45)c3C)c2C)ccc1CN1CCCC1
InChIInChI=1S/C42H46FN5O/c1-29-32(24-38(43)33-15-16-35(40(25-33)49-3)28-48-21-7-8-22-48)11-9-12-36(29)37-13-10-14-39(30(37)2)46-42-41-34(17-18-44-42)23-31(26-45-41)27-47-19-5-4-6-20-47/h9-18,23-26H,4-8,19-22,27-28H2,1-3H3,(H,44,46)/b38-24-
InChIKeyDQQJOPMIZCLFKS-CKJBABAKSA-N
XLogP9.72
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.86
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine?
The IUPAC name of N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine (CID 146301222) is N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine.
What is the SMILES notation for N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine?
The canonical SMILES for N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine is COc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CN6CCCCC6)cnc45)c3C)c2C)ccc1CN1CCCC1.
What is the InChIKey of N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine?
The InChIKey is DQQJOPMIZCLFKS-CKJBABAKSA-N. The full InChI is InChI=1S/C42H46FN5O/c1-29-32(24-38(43)33-15-16-35(40(25-33)49-3)28-48-21-7-8-22-48)11-9-12-36(29)37-13-10-14-39(30(37)2)46-42-41-34(17-18-44-42)23-31(26-45-41)27-47-19-5-4-6-20-47/h9-18,23-26H,4-8,19-22,27-28H2,1-3H3,(H,44,46)/b38-24-.
What are the key properties of N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine?
N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine has a molecular weight of 655.86 g/mol, XLogP of 9.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(Z)-2-fluoro-2-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-3-(piperidin-1-ylmethyl)-1,7-naphthyridin-8-amine is sourced from PubChem (CID 146301222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).