methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate

C20H40N4O3 — CID 159813624

IUPACmethyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate
SMILESCOC(=O)CC(C(O)CN1CCCCCNCC1)N1CCCCCNCC1
InChIInChI=1S/C20H40N4O3/c1-27-20(26)16-18(24-13-7-3-5-9-22-11-15-24)19(25)17-23-12-6-2-4-8-21-10-14-23/h18-19,21-22,25H,2-17H2,1H3
InChIKeyKQMIUUYBFCQJIO-UHFFFAOYSA-N
MW384.57 g/mol
LogP0.43
Rot. Bonds6

About methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate

methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate (PubChem CID 159813624) has the molecular formula C20H40N4O3 and a molecular weight of 384.57 g/mol. Its IUPAC name is methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate
PubChem CID159813624
Molecular FormulaC20H40N4O3
Molecular Weight384.57 g/mol
Exact Mass384.31
IUPAC Namemethyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate
SMILESCOC(=O)CC(C(O)CN1CCCCCNCC1)N1CCCCCNCC1
InChIInChI=1S/C20H40N4O3/c1-27-20(26)16-18(24-13-7-3-5-9-22-11-15-24)19(25)17-23-12-6-2-4-8-21-10-14-23/h18-19,21-22,25H,2-17H2,1H3
InChIKeyKQMIUUYBFCQJIO-UHFFFAOYSA-N
XLogP0.43
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 81100239
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methyl (3R)-3-pyrrolidin-1-ylbutanoate
CID 93106309
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
3-cyano-3-(1,4-diazepan-1-yl)-N-methylpropanamide
CID 66429064
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]propanoate
CID 62837481
4-methoxy-N-(1-piperidin-1-ylpropan-2-yl)piperidine-4-carboxamide;dihydrochloride
CID 119851493
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
methyl (10R)-10-hydroxy-11-piperidin-1-ylundecanoate
CID 7182410

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate?
The IUPAC name of methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate (CID 159813624) is methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate.
What is the SMILES notation for methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate?
The canonical SMILES for methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate is COC(=O)CC(C(O)CN1CCCCCNCC1)N1CCCCCNCC1.
What is the InChIKey of methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate?
The InChIKey is KQMIUUYBFCQJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O3/c1-27-20(26)16-18(24-13-7-3-5-9-22-11-15-24)19(25)17-23-12-6-2-4-8-21-10-14-23/h18-19,21-22,25H,2-17H2,1H3.
What are the key properties of methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate?
methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate has a molecular weight of 384.57 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis(1,4-diazonan-1-yl)-4-hydroxypentanoate is sourced from PubChem (CID 159813624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).