1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

C17H32N4O3 — CID 22945104

IUPAC1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCC(=O)CN1CCNCCN(CC(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C17H32N4O3/c1-15(22)12-19-6-4-18-5-7-20(13-16(2)23)9-11-21(10-8-19)14-17(3)24/h18H,4-14H2,1-3H3
InChIKeyMUXRUSYHIBUNPV-UHFFFAOYSA-N
MW340.47 g/mol
LogP-0.74
Rot. Bonds6

About 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (PubChem CID 22945104) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
PubChem CID22945104
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCC(=O)CN1CCNCCN(CC(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C17H32N4O3/c1-15(22)12-19-6-4-18-5-7-20(13-16(2)23)9-11-21(10-8-19)14-17(3)24/h18H,4-14H2,1-3H3
InChIKeyMUXRUSYHIBUNPV-UHFFFAOYSA-N
XLogP-0.74
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The IUPAC name of 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (CID 22945104) is 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.
What is the SMILES notation for 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The canonical SMILES for 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is CC(=O)CN1CCNCCN(CC(C)=O)CCN(CC(C)=O)CC1.
What is the InChIKey of 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The InChIKey is MUXRUSYHIBUNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-15(22)12-19-6-4-18-5-7-20(13-16(2)23)9-11-21(10-8-19)14-17(3)24/h18H,4-14H2,1-3H3.
What are the key properties of 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one has a molecular weight of 340.47 g/mol, XLogP of -0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is sourced from PubChem (CID 22945104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).