10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C28H33N5O3 — CID 53492369

IUPAC10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(CN4C[C@@H](C)O[C@H](C)C4)cc3)c2cc1C
InChIInChI=1S/C28H33N5O3/c1-17-12-23-24(13-18(17)2)33(26-25(29-23)27(34)31-28(35)30-26)11-5-6-21-7-9-22(10-8-21)16-32-14-19(3)36-20(4)15-32/h7-10,12-13,19-20H,5-6,11,14-16H2,1-4H3,(H,31,34,35)/t19-,20-/m1/s1
InChIKeyHCMNFPVXVPMSQH-WOJBJXKFSA-N
MW487.60 g/mol
LogP3.44
Rot. Bonds6

About 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 53492369) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID53492369
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(CN4C[C@@H](C)O[C@H](C)C4)cc3)c2cc1C
InChIInChI=1S/C28H33N5O3/c1-17-12-23-24(13-18(17)2)33(26-25(29-23)27(34)31-28(35)30-26)11-5-6-21-7-9-22(10-8-21)16-32-14-19(3)36-20(4)15-32/h7-10,12-13,19-20H,5-6,11,14-16H2,1-4H3,(H,31,34,35)/t19-,20-/m1/s1
InChIKeyHCMNFPVXVPMSQH-WOJBJXKFSA-N
XLogP3.44
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 53492369) is 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(CN4C[C@@H](C)O[C@H](C)C4)cc3)c2cc1C.
What is the InChIKey of 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is HCMNFPVXVPMSQH-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-17-12-23-24(13-18(17)2)33(26-25(29-23)27(34)31-28(35)30-26)11-5-6-21-7-9-22(10-8-21)16-32-14-19(3)36-20(4)15-32/h7-10,12-13,19-20H,5-6,11,14-16H2,1-4H3,(H,31,34,35)/t19-,20-/m1/s1.
What are the key properties of 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 487.60 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 53492369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).