1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione

C20H30N6O4 — CID 171317707

IUPAC1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCN1CCNCCNCCN(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H30N6O4/c27-17-1-2-18(28)25(17)15-13-23-9-7-21-5-6-22-8-10-24(12-11-23)14-16-26-19(29)3-4-20(26)30/h1-4,21-22H,5-16H2
InChIKeySRWMGDKVNNJZGI-UHFFFAOYSA-N
MW418.50 g/mol
LogP-2.37
Rot. Bonds6

About 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione

1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione (PubChem CID 171317707) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione
PubChem CID171317707
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Name1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCN1CCNCCNCCN(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H30N6O4/c27-17-1-2-18(28)25(17)15-13-23-9-7-21-5-6-22-8-10-24(12-11-23)14-16-26-19(29)3-4-20(26)30/h1-4,21-22H,5-16H2
InChIKeySRWMGDKVNNJZGI-UHFFFAOYSA-N
XLogP-2.37
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione (CID 171317707) is 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCN1CCNCCNCCN(CCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione?
The InChIKey is SRWMGDKVNNJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4/c27-17-1-2-18(28)25(17)15-13-23-9-7-21-5-6-22-8-10-24(12-11-23)14-16-26-19(29)3-4-20(26)30/h1-4,21-22H,5-16H2.
What are the key properties of 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione?
1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione has a molecular weight of 418.50 g/mol, XLogP of -2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 171317707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).