6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid

C33H40N2O3 — CID 167142180

IUPAC6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid
SMILESC=C1C2=Cc3cc4c5c(c3OC2CCNc2ccccc2C1(C)CCCCCC(=O)O)CCCN5CCC4
InChIInChI=1S/C33H40N2O3/c1-22-26-21-24-20-23-10-8-18-35-19-9-11-25(31(23)35)32(24)38-29(26)15-17-34-28-13-6-5-12-27(28)33(22,2)16-7-3-4-14-30(36)37/h5-6,12-13,20-21,29,34H,1,3-4,7-11,14-19H2,2H3,(H,36,37)
InChIKeyCMGRRUJZJNFTAE-UHFFFAOYSA-N
MW512.69 g/mol
LogP6.89
Rot. Bonds6

About 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid

6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid (PubChem CID 167142180) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid.

Molecular Properties

Compound Name6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid
PubChem CID167142180
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid
SMILESC=C1C2=Cc3cc4c5c(c3OC2CCNc2ccccc2C1(C)CCCCCC(=O)O)CCCN5CCC4
InChIInChI=1S/C33H40N2O3/c1-22-26-21-24-20-23-10-8-18-35-19-9-11-25(31(23)35)32(24)38-29(26)15-17-34-28-13-6-5-12-27(28)33(22,2)16-7-3-4-14-30(36)37/h5-6,12-13,20-21,29,34H,1,3-4,7-11,14-19H2,2H3,(H,36,37)
InChIKeyCMGRRUJZJNFTAE-UHFFFAOYSA-N
XLogP6.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.89
H-Bond Donors ≤ 52
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-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
The IUPAC name of 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid (CID 167142180) is 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid.
What is the SMILES notation for 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
The canonical SMILES for 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid is C=C1C2=Cc3cc4c5c(c3OC2CCNc2ccccc2C1(C)CCCCCC(=O)O)CCCN5CCC4.
What is the InChIKey of 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
The InChIKey is CMGRRUJZJNFTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-22-26-21-24-20-23-10-8-18-35-19-9-11-25(31(23)35)32(24)38-29(26)15-17-34-28-13-6-5-12-27(28)33(22,2)16-7-3-4-14-30(36)37/h5-6,12-13,20-21,29,34H,1,3-4,7-11,14-19H2,2H3,(H,36,37).
What are the key properties of 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid?
6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid has a molecular weight of 512.69 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(14-methyl-15-methylidene-3-oxa-7,24-diazahexacyclo[18.7.1.02,18.04,16.08,13.024,28]octacosa-1(28),2(18),8,10,12,16,19-heptaen-14-yl)hexanoic acid is sourced from PubChem (CID 167142180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).