8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one

C28H36N2O3 — CID 135637995

IUPAC8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(CN3CCCC4=CC5CC(CN6CCCCC56)C43)c(O)ccc12
InChIInChI=1S/C28H36N2O3/c1-2-6-18-15-26(32)33-28-22(18)9-10-25(31)23(28)17-30-12-5-7-19-13-20-14-21(27(19)30)16-29-11-4-3-8-24(20)29/h9-10,13,15,20-21,24,27,31H,2-8,11-12,14,16-17H2,1H3
InChIKeyGDYIMGGOVRPYTG-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.85
Rot. Bonds4

About 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one

8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one (PubChem CID 135637995) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one.

Molecular Properties

Compound Name8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one
PubChem CID135637995
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(CN3CCCC4=CC5CC(CN6CCCCC56)C43)c(O)ccc12
InChIInChI=1S/C28H36N2O3/c1-2-6-18-15-26(32)33-28-22(18)9-10-25(31)23(28)17-30-12-5-7-19-13-20-14-21(27(19)30)16-29-11-4-3-8-24(20)29/h9-10,13,15,20-21,24,27,31H,2-8,11-12,14,16-17H2,1H3
InChIKeyGDYIMGGOVRPYTG-UHFFFAOYSA-N
XLogP4.85
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one?
The IUPAC name of 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one (CID 135637995) is 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one.
What is the SMILES notation for 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one?
The canonical SMILES for 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one is CCCc1cc(=O)oc2c(CN3CCCC4=CC5CC(CN6CCCCC56)C43)c(O)ccc12.
What is the InChIKey of 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one?
The InChIKey is GDYIMGGOVRPYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-2-6-18-15-26(32)33-28-22(18)9-10-25(31)23(28)17-30-12-5-7-19-13-20-14-21(27(19)30)16-29-11-4-3-8-24(20)29/h9-10,13,15,20-21,24,27,31H,2-8,11-12,14,16-17H2,1H3.
What are the key properties of 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one?
8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one has a molecular weight of 448.61 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxy-4-propylchromen-2-one is sourced from PubChem (CID 135637995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).