1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one

C42H78N6O6 — CID 603333

IUPAC1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CC1
InChIInChI=1S/C42H78N6O6/c1-7-13-19-37(49)43-25-27-44(38(50)20-14-8-2)29-31-46(40(52)22-16-10-4)33-35-48(42(54)24-18-12-6)36-34-47(41(53)23-17-11-5)32-30-45(28-26-43)39(51)21-15-9-3/h7-36H2,1-6H3
InChIKeyQPBAZBVSUGLXQH-UHFFFAOYSA-N
MW763.12 g/mol
LogP6.11
Rot. Bonds18

About 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one

1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one (PubChem CID 603333) has the molecular formula C42H78N6O6 and a molecular weight of 763.12 g/mol. Its IUPAC name is 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
PubChem CID603333
Molecular FormulaC42H78N6O6
Molecular Weight763.12 g/mol
Exact Mass762.60
IUPAC Name1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CC1
InChIInChI=1S/C42H78N6O6/c1-7-13-19-37(49)43-25-27-44(38(50)20-14-8-2)29-31-46(40(52)22-16-10-4)33-35-48(42(54)24-18-12-6)36-34-47(41(53)23-17-11-5)32-30-45(28-26-43)39(51)21-15-9-3/h7-36H2,1-6H3
InChIKeyQPBAZBVSUGLXQH-UHFFFAOYSA-N
XLogP6.11
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.12
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one with MolForge

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Related Compounds

1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
4-pentanoylpiperazine-1-sulfonamide
CID 61072587
1-(4-methylpiperazin-1-yl)heptadecan-1-one
CID 10043612
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
1-(4-prop-2-enylpiperazin-1-yl)pentan-1-one
CID 6466246
1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 71782652
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403

Frequently Asked Questions

What is the IUPAC name of 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one?
The IUPAC name of 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one (CID 603333) is 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one?
The canonical SMILES for 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one is CCCCC(=O)N1CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CCN(C(=O)CCCC)CC1.
What is the InChIKey of 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one?
The InChIKey is QPBAZBVSUGLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N6O6/c1-7-13-19-37(49)43-25-27-44(38(50)20-14-8-2)29-31-46(40(52)22-16-10-4)33-35-48(42(54)24-18-12-6)36-34-47(41(53)23-17-11-5)32-30-45(28-26-43)39(51)21-15-9-3/h7-36H2,1-6H3.
What are the key properties of 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one?
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one has a molecular weight of 763.12 g/mol, XLogP of 6.11, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one is sourced from PubChem (CID 603333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).