8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one

C27H34N2O3 — CID 122170032

IUPAC8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c2oc1=O
InChIInChI=1S/C27H34N2O3/c1-16-17(2)27(31)32-26-21(16)8-9-24(30)22(26)15-29-11-5-6-18-12-19-13-20(25(18)29)14-28-10-4-3-7-23(19)28/h8-9,12,19-20,23,25,30H,3-7,10-11,13-15H2,1-2H3/t19-,20-,23+,25+/m0/s1
InChIKeyBLPXUQYFGJKFFY-VRKOAZSQSA-N
MW434.58 g/mol
LogP4.51
Rot. Bonds2

About 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one

8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one (PubChem CID 122170032) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
PubChem CID122170032
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c2oc1=O
InChIInChI=1S/C27H34N2O3/c1-16-17(2)27(31)32-26-21(16)8-9-24(30)22(26)15-29-11-5-6-18-12-19-13-20(25(18)29)14-28-10-4-3-7-23(19)28/h8-9,12,19-20,23,25,30H,3-7,10-11,13-15H2,1-2H3/t19-,20-,23+,25+/m0/s1
InChIKeyBLPXUQYFGJKFFY-VRKOAZSQSA-N
XLogP4.51
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.51
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-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
The IUPAC name of 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one (CID 122170032) is 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c2oc1=O.
What is the InChIKey of 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
The InChIKey is BLPXUQYFGJKFFY-VRKOAZSQSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-16-17(2)27(31)32-26-21(16)8-9-24(30)22(26)15-29-11-5-6-18-12-19-13-20(25(18)29)14-28-10-4-3-7-23(19)28/h8-9,12,19-20,23,25,30H,3-7,10-11,13-15H2,1-2H3/t19-,20-,23+,25+/m0/s1.
What are the key properties of 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one has a molecular weight of 434.58 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methyl]-7-hydroxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 122170032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).