(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

C21H33N3O2 — CID 110201080

IUPAC(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)C(O)CCCCCN3C)CC1
InChIInChI=1S/C21H33N3O2/c1-16(2)23-11-13-24(14-12-23)21(26)17-8-9-19-18(15-17)20(25)7-5-4-6-10-22(19)3/h8-9,15-16,20,25H,4-7,10-14H2,1-3H3
InChIKeyPPYCSQOGTWZHNR-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.90
Rot. Bonds2

About (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 110201080) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID110201080
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)C(O)CCCCCN3C)CC1
InChIInChI=1S/C21H33N3O2/c1-16(2)23-11-13-24(14-12-23)21(26)17-8-9-19-18(15-17)20(25)7-5-4-6-10-22(19)3/h8-9,15-16,20,25H,4-7,10-14H2,1-3H3
InChIKeyPPYCSQOGTWZHNR-UHFFFAOYSA-N
XLogP2.90
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 110201080) is (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3c(c2)C(O)CCCCCN3C)CC1.
What is the InChIKey of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is PPYCSQOGTWZHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-16(2)23-11-13-24(14-12-23)21(26)17-8-9-19-18(15-17)20(25)7-5-4-6-10-22(19)3/h8-9,15-16,20,25H,4-7,10-14H2,1-3H3.
What are the key properties of (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 359.51 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 110201080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).