1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol

C28H28N2O3 — CID 143435029

IUPAC1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol
SMILESCc1cc2cc(CO)c(CO)c(-c3ccnc(N4CCC(O)c5ccccc54)c3)c2cc1C
InChIInChI=1S/C28H28N2O3/c1-17-11-20-13-21(15-31)24(16-32)28(23(20)12-18(17)2)19-7-9-29-27(14-19)30-10-8-26(33)22-5-3-4-6-25(22)30/h3-7,9,11-14,26,31-33H,8,10,15-16H2,1-2H3
InChIKeyRJTFDSASROYIPU-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.08
Rot. Bonds4

About 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol

1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol (PubChem CID 143435029) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol.

Molecular Properties

Compound Name1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol
PubChem CID143435029
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol
SMILESCc1cc2cc(CO)c(CO)c(-c3ccnc(N4CCC(O)c5ccccc54)c3)c2cc1C
InChIInChI=1S/C28H28N2O3/c1-17-11-20-13-21(15-31)24(16-32)28(23(20)12-18(17)2)19-7-9-29-27(14-19)30-10-8-26(33)22-5-3-4-6-25(22)30/h3-7,9,11-14,26,31-33H,8,10,15-16H2,1-2H3
InChIKeyRJTFDSASROYIPU-UHFFFAOYSA-N
XLogP5.08
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol?
The IUPAC name of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol (CID 143435029) is 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol.
What is the SMILES notation for 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol?
The canonical SMILES for 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol is Cc1cc2cc(CO)c(CO)c(-c3ccnc(N4CCC(O)c5ccccc54)c3)c2cc1C.
What is the InChIKey of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol?
The InChIKey is RJTFDSASROYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-17-11-20-13-21(15-31)24(16-32)28(23(20)12-18(17)2)19-7-9-29-27(14-19)30-10-8-26(33)22-5-3-4-6-25(22)30/h3-7,9,11-14,26,31-33H,8,10,15-16H2,1-2H3.
What are the key properties of 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol?
1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol has a molecular weight of 440.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-bis(hydroxymethyl)-6,7-dimethylnaphthalen-1-yl]-2-pyridinyl]-3,4-dihydro-2H-quinolin-4-ol is sourced from PubChem (CID 143435029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).