(3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

C24H34N2O2 — CID 168755634

IUPAC(3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1=CC(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)=CC2C=C(C)OC12
InChIInChI=1S/C24H34N2O2/c1-16(2)20-7-5-6-8-21(20)22-15-26(10-9-25-22)14-18-12-19-11-17(3)28-24(19)23(13-18)27-4/h6,8,11-13,16,19,22,24-25H,5,7,9-10,14-15H2,1-4H3/t19?,22-,24?/m0/s1
InChIKeyBINLNDLSHZMXBG-GJFCNDCISA-N
MW382.55 g/mol
LogP3.95
Rot. Bonds5

About (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

(3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 168755634) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name(3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID168755634
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Name(3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCOC1=CC(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)=CC2C=C(C)OC12
InChIInChI=1S/C24H34N2O2/c1-16(2)20-7-5-6-8-21(20)22-15-26(10-9-25-22)14-18-12-19-11-17(3)28-24(19)23(13-18)27-4/h6,8,11-13,16,19,22,24-25H,5,7,9-10,14-15H2,1-4H3/t19?,22-,24?/m0/s1
InChIKeyBINLNDLSHZMXBG-GJFCNDCISA-N
XLogP3.95
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (CID 168755634) is (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is COC1=CC(CN2CCN[C@H](C3=C(C(C)C)CCC=C3)C2)=CC2C=C(C)OC12.
What is the InChIKey of (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is BINLNDLSHZMXBG-GJFCNDCISA-N. The full InChI is InChI=1S/C24H34N2O2/c1-16(2)20-7-5-6-8-21(20)22-15-26(10-9-25-22)14-18-12-19-11-17(3)28-24(19)23(13-18)27-4/h6,8,11-13,16,19,22,24-25H,5,7,9-10,14-15H2,1-4H3/t19?,22-,24?/m0/s1.
What are the key properties of (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
(3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 382.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(7-methoxy-2-methyl-3a,7a-dihydro-1-benzofuran-5-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 168755634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).