1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane

C27H29Cl2N5O2 — CID 161262568

IUPAC1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane
SMILESC.CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Cc1ccc(NCCN(C)C)nc1
InChIInChI=1S/C26H25Cl2N5O2.CH4/c1-15(34)19-14-30-23-6-5-22(17-11-20(27)26(35)21(28)12-17)32-25(23)18(19)10-16-4-7-24(31-13-16)29-8-9-33(2)3;/h4-7,11-14,35H,8-10H2,1-3H3,(H,29,31);1H4
InChIKeyVCTDECUYWDOOSX-UHFFFAOYSA-N
MW526.47 g/mol
LogP6.11
Rot. Bonds8

About 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane

1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane (PubChem CID 161262568) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane.

Molecular Properties

Compound Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane
PubChem CID161262568
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane
SMILESC.CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Cc1ccc(NCCN(C)C)nc1
InChIInChI=1S/C26H25Cl2N5O2.CH4/c1-15(34)19-14-30-23-6-5-22(17-11-20(27)26(35)21(28)12-17)32-25(23)18(19)10-16-4-7-24(31-13-16)29-8-9-33(2)3;/h4-7,11-14,35H,8-10H2,1-3H3,(H,29,31);1H4
InChIKeyVCTDECUYWDOOSX-UHFFFAOYSA-N
XLogP6.11
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane?
The IUPAC name of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane (CID 161262568) is 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane.
What is the SMILES notation for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane?
The canonical SMILES for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane is C.CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1Cc1ccc(NCCN(C)C)nc1.
What is the InChIKey of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane?
The InChIKey is VCTDECUYWDOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2.CH4/c1-15(34)19-14-30-23-6-5-22(17-11-20(27)26(35)21(28)12-17)32-25(23)18(19)10-16-4-7-24(31-13-16)29-8-9-33(2)3;/h4-7,11-14,35H,8-10H2,1-3H3,(H,29,31);1H4.
What are the key properties of 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane?
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane has a molecular weight of 526.47 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]methyl]-1,5-naphthyridin-3-yl]ethanone;methane is sourced from PubChem (CID 161262568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).