6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H41NO4 — CID 170705659

IUPAC6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOC(OC)C1CCN(c2ccc(C3=C(C4CCCCC4)CCCc4cc(C(=O)O)ccc43)cc2)CC1
InChIInChI=1S/C32H41NO4/c1-36-32(37-2)24-17-19-33(20-18-24)27-14-11-23(12-15-27)30-28(22-7-4-3-5-8-22)10-6-9-25-21-26(31(34)35)13-16-29(25)30/h11-16,21-22,24,32H,3-10,17-20H2,1-2H3,(H,34,35)
InChIKeyUEVUIJNYUFPBTQ-UHFFFAOYSA-N
MW503.68 g/mol
LogP6.94
Rot. Bonds7

About 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170705659) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
PubChem CID170705659
Molecular FormulaC32H41NO4
Molecular Weight503.68 g/mol
Exact Mass503.30
IUPAC Name6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
SMILESCOC(OC)C1CCN(c2ccc(C3=C(C4CCCCC4)CCCc4cc(C(=O)O)ccc43)cc2)CC1
InChIInChI=1S/C32H41NO4/c1-36-32(37-2)24-17-19-33(20-18-24)27-14-11-23(12-15-27)30-28(22-7-4-3-5-8-22)10-6-9-25-21-26(31(34)35)13-16-29(25)30/h11-16,21-22,24,32H,3-10,17-20H2,1-2H3,(H,34,35)
InChIKeyUEVUIJNYUFPBTQ-UHFFFAOYSA-N
XLogP6.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 56.94
H-Bond Donors ≤ 51
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

1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine
CID 170705584
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
6-cyclopropyl-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705625
5-[4-(4-formylpiperidin-1-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 170705620
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
(5S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 170706271
6-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-1-fluoro-3-(oxan-2-yl)-7-[4-(trifluoromethyl)phenyl]-9,10-dihydro-8H-cyclohepta[e]indazole
CID 170705867
1-(4-bromophenyl)-4-(dimethoxymethyl)piperidine
CID 134579327
4-(dimethoxymethyl)-1-[4-[7-(oxan-2-yloxy)-2H-chromen-4-yl]phenyl]piperidine
CID 170564476
methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637549

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170705659) is 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COC(OC)C1CCN(c2ccc(C3=C(C4CCCCC4)CCCc4cc(C(=O)O)ccc43)cc2)CC1.
What is the InChIKey of 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
The InChIKey is UEVUIJNYUFPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4/c1-36-32(37-2)24-17-19-33(20-18-24)27-14-11-23(12-15-27)30-28(22-7-4-3-5-8-22)10-6-9-25-21-26(31(34)35)13-16-29(25)30/h11-16,21-22,24,32H,3-10,17-20H2,1-2H3,(H,34,35).
What are the key properties of 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?
6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 503.68 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170705659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).