CID 174285585

C30H34BN2O2 — CID 174285585

IUPAC—
SMILESCOc1ccc2c(c1)CCC(c1ccc([B]O)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C30H34BN2O2/c1-21(2)32-16-18-33(19-17-32)26-11-6-23(7-12-26)30-28(22-4-9-25(31-34)10-5-22)14-8-24-20-27(35-3)13-15-29(24)30/h4-7,9-13,15,20-21,34H,8,14,16-19H2,1-3H3
InChIKeyPRPOPQKIHVRCJZ-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.37
Rot. Bonds6

About CID 174285585

CID 174285585 (PubChem CID 174285585) has the molecular formula C30H34BN2O2 and a molecular weight of 465.43 g/mol.

Molecular Properties

Compound NameCID 174285585
PubChem CID174285585
Molecular FormulaC30H34BN2O2
Molecular Weight465.43 g/mol
Exact Mass465.27
IUPAC Name—
SMILESCOc1ccc2c(c1)CCC(c1ccc([B]O)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C30H34BN2O2/c1-21(2)32-16-18-33(19-17-32)26-11-6-23(7-12-26)30-28(22-4-9-25(31-34)10-5-22)14-8-24-20-27(35-3)13-15-29(24)30/h4-7,9-13,15,20-21,34H,8,14,16-19H2,1-3H3
InChIKeyPRPOPQKIHVRCJZ-UHFFFAOYSA-N
XLogP4.37
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.37
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-yl]boronic acid;hydrochloride
CID 171637515
methyl 6-(4-methoxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637487
1-[4-[2-(2,4-difluorophenyl)-6-methoxy-3,4-dihydronaphthalen-1-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637426
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
[4-[7-hydroxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid
CID 174285518
1-[4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenyl]-4-propan-2-ylpiperazine
CID 171637428
methyl 6-bromo-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalene-2-carboxylate
CID 171637549
4-(dimethoxymethyl)-1-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]piperidine
CID 134562587
3-[4-[4-(8-methoxy-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)phenyl]piperazin-1-yl]butyl-methylidyneazanium
CID 174284846
4-[8-methoxy-5-[4-(4-propan-2-ylazocan-1-yl)phenyl]-2,3-dihydro-1-benzoxepin-4-yl]phenol
CID 174284843
1-[4-(6-bromo-2-methoxy-7-methyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-4-(dimethoxymethyl)piperidine
CID 170705584

Frequently Asked Questions

What is the IUPAC name of CID 174285585?
The IUPAC name of CID 174285585 (CID 174285585) is not available.
What is the SMILES notation for CID 174285585?
The canonical SMILES for CID 174285585 is COc1ccc2c(c1)CCC(c1ccc([B]O)cc1)=C2c1ccc(N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of CID 174285585?
The InChIKey is PRPOPQKIHVRCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BN2O2/c1-21(2)32-16-18-33(19-17-32)26-11-6-23(7-12-26)30-28(22-4-9-25(31-34)10-5-22)14-8-24-20-27(35-3)13-15-29(24)30/h4-7,9-13,15,20-21,34H,8,14,16-19H2,1-3H3.
What are the key properties of CID 174285585?
CID 174285585 has a molecular weight of 465.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174285585 is sourced from PubChem (CID 174285585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).