6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one

C25H14N2O3 — CID 163616771

IUPAC6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one
SMILESNc1cccc2c1oc1c3c(ccc12)C(=O)c1ccc2c(oc4c(N)cccc42)c1-3
InChIInChI=1S/C25H14N2O3/c26-17-5-1-3-11-13-7-9-15-19(24(13)29-22(11)17)20-16(21(15)28)10-8-14-12-4-2-6-18(27)23(12)30-25(14)20/h1-10H,26-27H2
InChIKeyHKQYIBPJVWGDKP-UHFFFAOYSA-N
MW390.40 g/mol
LogP5.86
Rot. Bonds

About 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one

6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one (PubChem CID 163616771) has the molecular formula C25H14N2O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one.

Molecular Properties

Compound Name6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one
PubChem CID163616771
Molecular FormulaC25H14N2O3
Molecular Weight390.40 g/mol
Exact Mass390.10
IUPAC Name6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one
SMILESNc1cccc2c1oc1c3c(ccc12)C(=O)c1ccc2c(oc4c(N)cccc42)c1-3
InChIInChI=1S/C25H14N2O3/c26-17-5-1-3-11-13-7-9-15-19(24(13)29-22(11)17)20-16(21(15)28)10-8-14-12-4-2-6-18(27)23(12)30-25(14)20/h1-10H,26-27H2
InChIKeyHKQYIBPJVWGDKP-UHFFFAOYSA-N
XLogP5.86
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one with MolForge

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Related Compounds

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CID 146209783
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8-amino-3-methyl-2-phenylchromen-4-one
CID 19972808
1-aminoanthracene-9,10-dione;dichloromethane
CID 160969534
18-hydroxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17,20-nonaene-3,10-dione
CID 70133265
5-amino-9,10-dioxoanthracene-2-sulfonic acid
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1-amino-7-methylsulfanylanthracene-9,10-dione
CID 154170210
11-methoxy-2-methylnaphtho[2,3-h]chromene-4,7,12-trione
CID 10471228

Frequently Asked Questions

What is the IUPAC name of 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one?
The IUPAC name of 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one (CID 163616771) is 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one.
What is the SMILES notation for 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one?
The canonical SMILES for 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one is Nc1cccc2c1oc1c3c(ccc12)C(=O)c1ccc2c(oc4c(N)cccc42)c1-3.
What is the InChIKey of 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one?
The InChIKey is HKQYIBPJVWGDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O3/c26-17-5-1-3-11-13-7-9-15-19(24(13)29-22(11)17)20-16(21(15)28)10-8-14-12-4-2-6-18(27)23(12)30-25(14)20/h1-10H,26-27H2.
What are the key properties of 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one?
6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one has a molecular weight of 390.40 g/mol, XLogP of 5.86, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,24-diamino-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20(25),21,23-dodecaen-15-one is sourced from PubChem (CID 163616771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).