(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

C23H32N2O — CID 90392438

IUPAC(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
SMILESCCCN1CCC23c4cc(OC)ccc4CC1C21CCC2NC[C@@H](C1)C23
InChIInChI=1S/C23H32N2O/c1-3-9-25-10-8-23-18-12-17(26-2)5-4-15(18)11-20(25)22(23)7-6-19-21(23)16(13-22)14-24-19/h4-5,12,16,19-21,24H,3,6-11,13-14H2,1-2H3/t16-,19?,20?,21?,22?,23?/m1/s1
InChIKeyVPJFRNNUVIODMA-ZCBUIETOSA-N
MW352.52 g/mol
LogP3.36
Rot. Bonds3

About (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene

(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (PubChem CID 90392438) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.

Molecular Properties

Compound Name(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
PubChem CID90392438
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene
SMILESCCCN1CCC23c4cc(OC)ccc4CC1C21CCC2NC[C@@H](C1)C23
InChIInChI=1S/C23H32N2O/c1-3-9-25-10-8-23-18-12-17(26-2)5-4-15(18)11-20(25)22(23)7-6-19-21(23)16(13-22)14-24-19/h4-5,12,16,19-21,24H,3,6-11,13-14H2,1-2H3/t16-,19?,20?,21?,22?,23?/m1/s1
InChIKeyVPJFRNNUVIODMA-ZCBUIETOSA-N
XLogP3.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
The IUPAC name of (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene (CID 90392438) is (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene.
What is the SMILES notation for (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
The canonical SMILES for (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is CCCN1CCC23c4cc(OC)ccc4CC1C21CCC2NC[C@@H](C1)C23.
What is the InChIKey of (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
The InChIKey is VPJFRNNUVIODMA-ZCBUIETOSA-N. The full InChI is InChI=1S/C23H32N2O/c1-3-9-25-10-8-23-18-12-17(26-2)5-4-15(18)11-20(25)22(23)7-6-19-21(23)16(13-22)14-24-19/h4-5,12,16,19-21,24H,3,6-11,13-14H2,1-2H3/t16-,19?,20?,21?,22?,23?/m1/s1.
What are the key properties of (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene?
(3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene has a molecular weight of 352.52 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-15-methoxy-20-propyl-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene is sourced from PubChem (CID 90392438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).