1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol

C16H34N4O2 — CID 18413085

IUPAC1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
SMILESCC(O)CN1CCN2CCN(CC1)CCN(CC(C)O)CC2
InChIInChI=1S/C16H34N4O2/c1-15(21)13-19-9-5-17-3-4-18(6-10-19)8-12-20(11-7-17)14-16(2)22/h15-16,21-22H,3-14H2,1-2H3
InChIKeySQFBGULSBGHFJR-UHFFFAOYSA-N
MW314.47 g/mol
LogP-1.02
Rot. Bonds4

About 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol

1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol (PubChem CID 18413085) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
PubChem CID18413085
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Name1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol
SMILESCC(O)CN1CCN2CCN(CC1)CCN(CC(C)O)CC2
InChIInChI=1S/C16H34N4O2/c1-15(21)13-19-9-5-17-3-4-18(6-10-19)8-12-20(11-7-17)14-16(2)22/h15-16,21-22H,3-14H2,1-2H3
InChIKeySQFBGULSBGHFJR-UHFFFAOYSA-N
XLogP-1.02
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol with MolForge

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Related Compounds

1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
3-[4-(2-hydroxypropyl)piperazin-1-yl]propane-1,2-diol
CID 139832285
piperazine;1-piperazin-1-ylpropan-2-ol
CID 174899588
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
(2R)-1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 120848866
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
1-(4-aminopiperidin-1-yl)propan-2-ol
CID 60886845
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
cyclopropyl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 82113410

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol?
The IUPAC name of 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol (CID 18413085) is 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol.
What is the SMILES notation for 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol?
The canonical SMILES for 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol is CC(O)CN1CCN2CCN(CC1)CCN(CC(C)O)CC2.
What is the InChIKey of 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol?
The InChIKey is SQFBGULSBGHFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-15(21)13-19-9-5-17-3-4-18(6-10-19)8-12-20(11-7-17)14-16(2)22/h15-16,21-22H,3-14H2,1-2H3.
What are the key properties of 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol?
1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol has a molecular weight of 314.47 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2-hydroxypropyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propan-2-ol is sourced from PubChem (CID 18413085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).