(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C28H33NO2 — CID 70357586

IUPAC(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCOc1cc(Cc2ccccc2)c2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C28H33NO2/c1-31-23-14-21(13-19-5-3-2-4-6-19)24-16-27-25-10-9-22(30)17-28(25,26(24)15-23)11-12-29(27)18-20-7-8-20/h2-6,14-15,20,25,27H,7-13,16-18H2,1H3/t25-,27+,28-/m0/s1
InChIKeyVAINWLLMOMMYSD-ITHJLQSDSA-N
MW415.58 g/mol
LogP4.93
Rot. Bonds5

About (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 70357586) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID70357586
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESCOc1cc(Cc2ccccc2)c2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C28H33NO2/c1-31-23-14-21(13-19-5-3-2-4-6-19)24-16-27-25-10-9-22(30)17-28(25,26(24)15-23)11-12-29(27)18-20-7-8-20/h2-6,14-15,20,25,27H,7-13,16-18H2,1H3/t25-,27+,28-/m0/s1
InChIKeyVAINWLLMOMMYSD-ITHJLQSDSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 70357586) is (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is COc1cc(Cc2ccccc2)c2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1CCC(=O)C3.
What is the InChIKey of (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is VAINWLLMOMMYSD-ITHJLQSDSA-N. The full InChI is InChI=1S/C28H33NO2/c1-31-23-14-21(13-19-5-3-2-4-6-19)24-16-27-25-10-9-22(30)17-28(25,26(24)15-23)11-12-29(27)18-20-7-8-20/h2-6,14-15,20,25,27H,7-13,16-18H2,1H3/t25-,27+,28-/m0/s1.
What are the key properties of (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 415.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-6-benzyl-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 70357586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).