1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one

C28H26N2O3 — CID 118121682

IUPAC1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one
SMILESCc1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C
InChIInChI=1S/C28H26N2O3/c1-17-11-20-12-21(15-31)22(16-32)13-24(20)28(18(17)2)19-7-9-29-27(14-19)30-10-8-26(33)23-5-3-4-6-25(23)30/h3-7,9,11-14,31-32H,8,10,15-16H2,1-2H3
InChIKeyQSLVXQPWVXHSQR-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.23
Rot. Bonds4

About 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one

1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one (PubChem CID 118121682) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one
PubChem CID118121682
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one
SMILESCc1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C
InChIInChI=1S/C28H26N2O3/c1-17-11-20-12-21(15-31)22(16-32)13-24(20)28(18(17)2)19-7-9-29-27(14-19)30-10-8-26(33)23-5-3-4-6-25(23)30/h3-7,9,11-14,31-32H,8,10,15-16H2,1-2H3
InChIKeyQSLVXQPWVXHSQR-UHFFFAOYSA-N
XLogP5.23
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one?
The IUPAC name of 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one (CID 118121682) is 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one?
The canonical SMILES for 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one is Cc1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C.
What is the InChIKey of 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one?
The InChIKey is QSLVXQPWVXHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-17-11-20-12-21(15-31)22(16-32)13-24(20)28(18(17)2)19-7-9-29-27(14-19)30-10-8-26(33)23-5-3-4-6-25(23)30/h3-7,9,11-14,31-32H,8,10,15-16H2,1-2H3.
What are the key properties of 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one?
1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one has a molecular weight of 438.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6,7-bis(hydroxymethyl)-2,3-dimethylnaphthalen-1-yl]-2-pyridinyl]-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 118121682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).