carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione

C21H25N5O4 — CID 158869090

IUPACcarbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC3CC[C@@H](C)C3)c2cc1C.O=C=O
InChIInChI=1S/C20H25N5O2.CO2/c1-11-4-5-14(8-11)21-6-7-25-16-10-13(3)12(2)9-15(16)22-17-18(25)23-20(27)24-19(17)26;2-1-3/h9-11,14,21H,4-8H2,1-3H3,(H,24,26,27);/t11-,14?;/m1./s1
InChIKeyJBPQSGQZLYHOBG-JEVWNTBDSA-N
MW411.46 g/mol
LogP1.40
Rot. Bonds4

About carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione

carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 158869090) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Namecarbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione
PubChem CID158869090
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namecarbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC3CC[C@@H](C)C3)c2cc1C.O=C=O
InChIInChI=1S/C20H25N5O2.CO2/c1-11-4-5-14(8-11)21-6-7-25-16-10-13(3)12(2)9-15(16)22-17-18(25)23-20(27)24-19(17)26;2-1-3/h9-11,14,21H,4-8H2,1-3H3,(H,24,26,27);/t11-,14?;/m1./s1
InChIKeyJBPQSGQZLYHOBG-JEVWNTBDSA-N
XLogP1.40
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione (CID 158869090) is carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC3CC[C@@H](C)C3)c2cc1C.O=C=O.
What is the InChIKey of carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is JBPQSGQZLYHOBG-JEVWNTBDSA-N. The full InChI is InChI=1S/C20H25N5O2.CO2/c1-11-4-5-14(8-11)21-6-7-25-16-10-13(3)12(2)9-15(16)22-17-18(25)23-20(27)24-19(17)26;2-1-3/h9-11,14,21H,4-8H2,1-3H3,(H,24,26,27);/t11-,14?;/m1./s1.
What are the key properties of carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 411.46 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7,8-dimethyl-10-[2-[[(3R)-3-methylcyclopentyl]amino]ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 158869090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).