5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one

C32H26N2O5 — CID 10768238

IUPAC5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)c5ccccc5c5ccccc54)c3)c2cc1OC
InChIInChI=1S/C32H26N2O5/c1-38-28-14-20-13-21(17-35)26(18-36)31(25(20)16-29(28)39-2)19-11-12-33-30(15-19)34-27-10-6-5-8-23(27)22-7-3-4-9-24(22)32(34)37/h3-16,35-36H,17-18H2,1-2H3
InChIKeyDMMULEHMESXRSD-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.36
Rot. Bonds6

About 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one

5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one (PubChem CID 10768238) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one.

Molecular Properties

Compound Name5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one
PubChem CID10768238
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one
SMILESCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)c5ccccc5c5ccccc54)c3)c2cc1OC
InChIInChI=1S/C32H26N2O5/c1-38-28-14-20-13-21(17-35)26(18-36)31(25(20)16-29(28)39-2)19-11-12-33-30(15-19)34-27-10-6-5-8-23(27)22-7-3-4-9-24(22)32(34)37/h3-16,35-36H,17-18H2,1-2H3
InChIKeyDMMULEHMESXRSD-UHFFFAOYSA-N
XLogP5.36
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one?
The IUPAC name of 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one (CID 10768238) is 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one.
What is the SMILES notation for 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one?
The canonical SMILES for 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one is COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)c5ccccc5c5ccccc54)c3)c2cc1OC.
What is the InChIKey of 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one?
The InChIKey is DMMULEHMESXRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-38-28-14-20-13-21(17-35)26(18-36)31(25(20)16-29(28)39-2)19-11-12-33-30(15-19)34-27-10-6-5-8-23(27)22-7-3-4-9-24(22)32(34)37/h3-16,35-36H,17-18H2,1-2H3.
What are the key properties of 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one?
5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one has a molecular weight of 518.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-yl]-2-pyridinyl]phenanthridin-6-one is sourced from PubChem (CID 10768238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).