1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone

C30H29N3O6 — CID 6413219

IUPAC1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCC2CN(C(=O)c3c(-c4ccccc4)nnc4ccccc34)CCO2)c1OC
InChIInChI=1S/C30H29N3O6/c1-19(34)22-13-14-25(36-2)29(37-3)28(22)39-18-21-17-33(15-16-38-21)30(35)26-23-11-7-8-12-24(23)31-32-27(26)20-9-5-4-6-10-20/h4-14,21H,15-18H2,1-3H3
InChIKeyFHSKBRVICSOKAR-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.44
Rot. Bonds8

About 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone

1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone (PubChem CID 6413219) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
PubChem CID6413219
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCC2CN(C(=O)c3c(-c4ccccc4)nnc4ccccc34)CCO2)c1OC
InChIInChI=1S/C30H29N3O6/c1-19(34)22-13-14-25(36-2)29(37-3)28(22)39-18-21-17-33(15-16-38-21)30(35)26-23-11-7-8-12-24(23)31-32-27(26)20-9-5-4-6-10-20/h4-14,21H,15-18H2,1-3H3
InChIKeyFHSKBRVICSOKAR-UHFFFAOYSA-N
XLogP4.44
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone (CID 6413219) is 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone is COc1ccc(C(C)=O)c(OCC2CN(C(=O)c3c(-c4ccccc4)nnc4ccccc34)CCO2)c1OC.
What is the InChIKey of 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
The InChIKey is FHSKBRVICSOKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-19(34)22-13-14-25(36-2)29(37-3)28(22)39-18-21-17-33(15-16-38-21)30(35)26-23-11-7-8-12-24(23)31-32-27(26)20-9-5-4-6-10-20/h4-14,21H,15-18H2,1-3H3.
What are the key properties of 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone?
1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone has a molecular weight of 527.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 6413219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).