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

C20H25NO — CID 5489412

IUPAC(1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C20H25NO/c22-16-7-8-18-19-11-15-3-1-2-4-17(15)20(18,12-16)9-10-21(19)13-14-5-6-14/h1-4,14,18-19H,5-13H2/t18-,19+,20+/m0/s1
InChIKeyIKVDDEJTDBWEJX-XUVXKRRUSA-N
MW295.43 g/mol
LogP3.33
Rot. Bonds2

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

(1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 5489412) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID5489412
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name(1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1
InChIInChI=1S/C20H25NO/c22-16-7-8-18-19-11-15-3-1-2-4-17(15)20(18,12-16)9-10-21(19)13-14-5-6-14/h1-4,14,18-19H,5-13H2/t18-,19+,20+/m0/s1
InChIKeyIKVDDEJTDBWEJX-XUVXKRRUSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 5489412) is (1S,9R,10R)-17-(cyclopropylmethyl)-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)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is O=C1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1.
What is the InChIKey of (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is IKVDDEJTDBWEJX-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H25NO/c22-16-7-8-18-19-11-15-3-1-2-4-17(15)20(18,12-16)9-10-21(19)13-14-5-6-14/h1-4,14,18-19H,5-13H2/t18-,19+,20+/m0/s1.
What are the key properties of (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 295.43 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 5489412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).