(3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

C23H32N2O2 — CID 168755513

IUPAC(3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-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)=CC2OC=CC12
InChIInChI=1S/C23H32N2O2/c1-16(2)18-6-4-5-7-19(18)21-15-25(10-9-24-21)14-17-12-22(26-3)20-8-11-27-23(20)13-17/h5,7-8,11-13,16,20-21,23-24H,4,6,9-10,14-15H2,1-3H3/t20?,21-,23?/m0/s1
InChIKeyYVSAIAHUAFOZBR-QKDPSFTKSA-N
MW368.52 g/mol
LogP3.56
Rot. Bonds5

About (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

(3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 168755513) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name(3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID168755513
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-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)=CC2OC=CC12
InChIInChI=1S/C23H32N2O2/c1-16(2)18-6-4-5-7-19(18)21-15-25(10-9-24-21)14-17-12-22(26-3)20-8-11-27-23(20)13-17/h5,7-8,11-13,16,20-21,23-24H,4,6,9-10,14-15H2,1-3H3/t20?,21-,23?/m0/s1
InChIKeyYVSAIAHUAFOZBR-QKDPSFTKSA-N
XLogP3.56
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (CID 168755513) is (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-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)=CC2OC=CC12.
What is the InChIKey of (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is YVSAIAHUAFOZBR-QKDPSFTKSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-16(2)18-6-4-5-7-19(18)21-15-25(10-9-24-21)14-17-12-22(26-3)20-8-11-27-23(20)13-17/h5,7-8,11-13,16,20-21,23-24H,4,6,9-10,14-15H2,1-3H3/t20?,21-,23?/m0/s1.
What are the key properties of (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
(3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 368.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-methoxy-3a,7a-dihydro-1-benzofuran-6-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 168755513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).