1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

C21H39N5O4 — CID 58903977

IUPAC1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)C(CN)CN(CC(C)=O)CC1
InChIInChI=1S/C21H39N5O4/c1-17(27)12-23-5-6-24(13-18(2)28)9-10-26(15-20(4)30)21(11-22)16-25(8-7-23)14-19(3)29/h21H,5-16,22H2,1-4H3
InChIKeyQZLUAFGXKDGULE-UHFFFAOYSA-N
MW425.57 g/mol
LogP-1.11
Rot. Bonds9

About 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (PubChem CID 58903977) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
PubChem CID58903977
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Name1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)C(CN)CN(CC(C)=O)CC1
InChIInChI=1S/C21H39N5O4/c1-17(27)12-23-5-6-24(13-18(2)28)9-10-26(15-20(4)30)21(11-22)16-25(8-7-23)14-19(3)29/h21H,5-16,22H2,1-4H3
InChIKeyQZLUAFGXKDGULE-UHFFFAOYSA-N
XLogP-1.11
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The IUPAC name of 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (CID 58903977) is 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The canonical SMILES for 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is CC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)C(CN)CN(CC(C)=O)CC1.
What is the InChIKey of 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The InChIKey is QZLUAFGXKDGULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-17(27)12-23-5-6-24(13-18(2)28)9-10-26(15-20(4)30)21(11-22)16-25(8-7-23)14-19(3)29/h21H,5-16,22H2,1-4H3.
What are the key properties of 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one has a molecular weight of 425.57 g/mol, XLogP of -1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(aminomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is sourced from PubChem (CID 58903977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).