10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione

C27H40N8O5 — CID 11192172

IUPAC10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione
SMILESCOCCOCCn1c2nc(=O)n(CC(=O)N3CCNCCNCCNCC3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C27H40N8O5/c1-19-16-21-22(17-20(19)2)34(12-13-40-15-14-39-3)25-24(31-21)26(37)35(27(38)32-25)18-23(36)33-10-8-29-6-4-28-5-7-30-9-11-33/h16-17,28-30H,4-15,18H2,1-3H3
InChIKeyVLOHYDLKXLSRTG-UHFFFAOYSA-N
MW556.67 g/mol
LogP-1.05
Rot. Bonds8

About 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione

10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 11192172) has the molecular formula C27H40N8O5 and a molecular weight of 556.67 g/mol. Its IUPAC name is 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione
PubChem CID11192172
Molecular FormulaC27H40N8O5
Molecular Weight556.67 g/mol
Exact Mass556.31
IUPAC Name10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione
SMILESCOCCOCCn1c2nc(=O)n(CC(=O)N3CCNCCNCCNCC3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C27H40N8O5/c1-19-16-21-22(17-20(19)2)34(12-13-40-15-14-39-3)25-24(31-21)26(37)35(27(38)32-25)18-23(36)33-10-8-29-6-4-28-5-7-30-9-11-33/h16-17,28-30H,4-15,18H2,1-3H3
InChIKeyVLOHYDLKXLSRTG-UHFFFAOYSA-N
XLogP-1.05
TPSA144.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione with MolForge

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Related Compounds

CID 66184
CID 66184
CID 92140
CID 92140
CID 22641
CID 22641
CID 73221
CID 73221
CID 9915369
CID 9915369
CID 5065
CID 5065
CID 94186
CID 94186
CID 87733
CID 87733
CID 101368038
CID 101368038
CID 94789
CID 94789
CID 10410619
CID 10410619
CID 18640873
CID 18640873

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione (CID 11192172) is 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione is COCCOCCn1c2nc(=O)n(CC(=O)N3CCNCCNCCNCC3)c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is VLOHYDLKXLSRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O5/c1-19-16-21-22(17-20(19)2)34(12-13-40-15-14-39-3)25-24(31-21)26(37)35(27(38)32-25)18-23(36)33-10-8-29-6-4-28-5-7-30-9-11-33/h16-17,28-30H,4-15,18H2,1-3H3.
What are the key properties of 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione?
10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 556.67 g/mol, XLogP of -1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-methoxyethoxy)ethyl]-7,8-dimethyl-3-[2-oxo-2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 11192172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).