1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine

C27H34BrNO3 — CID 170705584

IUPAC1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine
SMILESCOc1ccc2c(c1)CCC(C)C(Br)=C2c1ccc(N2CCC(C(OC)OC)CC2)cc1
InChIInChI=1S/C27H34BrNO3/c1-18-5-6-21-17-23(30-2)11-12-24(21)25(26(18)28)19-7-9-22(10-8-19)29-15-13-20(14-16-29)27(31-3)32-4/h7-12,17-18,20,27H,5-6,13-16H2,1-4H3
InChIKeyNSIIIRSFISJMMS-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.27
Rot. Bonds6

About 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine

1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine (PubChem CID 170705584) has the molecular formula C27H34BrNO3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine.

Molecular Properties

Compound Name1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine
PubChem CID170705584
Molecular FormulaC27H34BrNO3
Molecular Weight500.48 g/mol
Exact Mass499.17
IUPAC Name1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine
SMILESCOc1ccc2c(c1)CCC(C)C(Br)=C2c1ccc(N2CCC(C(OC)OC)CC2)cc1
InChIInChI=1S/C27H34BrNO3/c1-18-5-6-21-17-23(30-2)11-12-24(21)25(26(18)28)19-7-9-22(10-8-19)29-15-13-20(14-16-29)27(31-3)32-4/h7-12,17-18,20,27H,5-6,13-16H2,1-4H3
InChIKeyNSIIIRSFISJMMS-UHFFFAOYSA-N
XLogP6.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(dimethoxymethyl)-1-[4-(2-methyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 170706291
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706322
2-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-phenylmethoxy-3,4-dihydronaphthalen-2-yl]pyridine
CID 170706594
6-bromo-2,7-dimethyl-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene
CID 163263003
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327
6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705659
4-(dimethoxymethyl)-1-[4-[(1S,2R,3S)-6-methoxy-3-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine
CID 170706130
4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
CID 174284843
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
1-[4-(2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine
CID 170706069
1-[4-[(1S,2R)-2-cyclohexyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3,5-difluorophenyl]-4-(dimethoxymethyl)piperidine
CID 170705915

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine?
The IUPAC name of 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine (CID 170705584) is 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine.
What is the SMILES notation for 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine?
The canonical SMILES for 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine is COc1ccc2c(c1)CCC(C)C(Br)=C2c1ccc(N2CCC(C(OC)OC)CC2)cc1.
What is the InChIKey of 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine?
The InChIKey is NSIIIRSFISJMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrNO3/c1-18-5-6-21-17-23(30-2)11-12-24(21)25(26(18)28)19-7-9-22(10-8-19)29-15-13-20(14-16-29)27(31-3)32-4/h7-12,17-18,20,27H,5-6,13-16H2,1-4H3.
What are the key properties of 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine?
1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine has a molecular weight of 500.48 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine is sourced from PubChem (CID 170705584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).