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

C25H33N3O2 — CID 110201056

IUPAC(4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone
SMILESCN1CCCCCC(O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C25H33N3O2/c1-26-13-7-3-6-10-24(29)22-18-21(11-12-23(22)26)25(30)28-16-14-27(15-17-28)19-20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18,24,29H,3,6-7,10,13-17,19H2,1H3
InChIKeyDQDXZLKMLCYMOH-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.69
Rot. Bonds3

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

(4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone (PubChem CID 110201056) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone
PubChem CID110201056
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone
SMILESCN1CCCCCC(O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C25H33N3O2/c1-26-13-7-3-6-10-24(29)22-18-21(11-12-23(22)26)25(30)28-16-14-27(15-17-28)19-20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18,24,29H,3,6-7,10,13-17,19H2,1H3
InChIKeyDQDXZLKMLCYMOH-UHFFFAOYSA-N
XLogP3.69
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone (CID 110201056) is (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone is CN1CCCCCC(O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
The InChIKey is DQDXZLKMLCYMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-26-13-7-3-6-10-24(29)22-18-21(11-12-23(22)26)25(30)28-16-14-27(15-17-28)19-20-8-4-2-5-9-20/h2,4-5,8-9,11-12,18,24,29H,3,6-7,10,13-17,19H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
(4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone has a molecular weight of 407.56 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone is sourced from PubChem (CID 110201056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).