6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid

C32H38N2O3 — CID 169302308

IUPAC6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid
SMILESCC1(CCCCCC(=O)O)c2ccccc2N2CCC3Oc4c(cc5c6c4CCCN6CCC5)C=C3C21
InChIInChI=1S/C32H38N2O3/c1-32(15-6-2-3-13-28(35)36)25-11-4-5-12-26(25)34-18-14-27-24(31(32)34)20-22-19-21-9-7-16-33-17-8-10-23(29(21)33)30(22)37-27/h4-5,11-12,19-20,27,31H,2-3,6-10,13-18H2,1H3,(H,35,36)
InChIKeyQMZCJSOBHABMLO-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.12
Rot. Bonds6

About 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid

6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid (PubChem CID 169302308) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid.

Molecular Properties

Compound Name6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid
PubChem CID169302308
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid
SMILESCC1(CCCCCC(=O)O)c2ccccc2N2CCC3Oc4c(cc5c6c4CCCN6CCC5)C=C3C21
InChIInChI=1S/C32H38N2O3/c1-32(15-6-2-3-13-28(35)36)25-11-4-5-12-26(25)34-18-14-27-24(31(32)34)20-22-19-21-9-7-16-33-17-8-10-23(29(21)33)30(22)37-27/h4-5,11-12,19-20,27,31H,2-3,6-10,13-18H2,1H3,(H,35,36)
InChIKeyQMZCJSOBHABMLO-UHFFFAOYSA-N
XLogP6.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
The IUPAC name of 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid (CID 169302308) is 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid.
What is the SMILES notation for 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
The canonical SMILES for 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid is CC1(CCCCCC(=O)O)c2ccccc2N2CCC3Oc4c(cc5c6c4CCCN6CCC5)C=C3C21.
What is the InChIKey of 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
The InChIKey is QMZCJSOBHABMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-32(15-6-2-3-13-28(35)36)25-11-4-5-12-26(25)34-18-14-27-24(31(32)34)20-22-19-21-9-7-16-33-17-8-10-23(29(21)33)30(22)37-27/h4-5,11-12,19-20,27,31H,2-3,6-10,13-18H2,1H3,(H,35,36).
What are the key properties of 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid has a molecular weight of 498.67 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14-methyl-3-oxa-7,24-diazaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid is sourced from PubChem (CID 169302308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).