(3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

C24H36N2O3 — CID 168755458

IUPAC(3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-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)=CC2OCCCOC12
InChIInChI=1S/C24H36N2O3/c1-17(2)19-7-4-5-8-20(19)21-16-26(10-9-25-21)15-18-13-22(27-3)24-23(14-18)28-11-6-12-29-24/h5,8,13-14,17,21,23-25H,4,6-7,9-12,15-16H2,1-3H3/t21-,23?,24?/m0/s1
InChIKeyONLKOZHESSEDFU-KHRZNOOSSA-N
MW400.56 g/mol
LogP3.21
Rot. Bonds5

About (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine

(3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 168755458) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name(3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID168755458
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-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)=CC2OCCCOC12
InChIInChI=1S/C24H36N2O3/c1-17(2)19-7-4-5-8-20(19)21-16-26(10-9-25-21)15-18-13-22(27-3)24-23(14-18)28-11-6-12-29-24/h5,8,13-14,17,21,23-25H,4,6-7,9-12,15-16H2,1-3H3/t21-,23?,24?/m0/s1
InChIKeyONLKOZHESSEDFU-KHRZNOOSSA-N
XLogP3.21
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-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-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine (CID 168755458) is (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-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)=CC2OCCCOC12.
What is the InChIKey of (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is ONLKOZHESSEDFU-KHRZNOOSSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-17(2)19-7-4-5-8-20(19)21-16-26(10-9-25-21)15-18-13-22(27-3)24-23(14-18)28-11-6-12-29-24/h5,8,13-14,17,21,23-25H,4,6-7,9-12,15-16H2,1-3H3/t21-,23?,24?/m0/s1.
What are the key properties of (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine?
(3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 400.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(6-methoxy-3,4,5a,9a-tetrahydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 168755458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).