CID 88964570

C32H31BN2O2 — CID 88964570

IUPAC—
SMILES[B]c1ccc2nc(OC)c(C(c3ccccc3)C(O)(CCN(C)C)c3cccc4ccccc34)cc2c1
InChIInChI=1S/C32H31BN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3
InChIKeyCVQDYZGWWQVMKN-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.16
Rot. Bonds8

About CID 88964570

CID 88964570 (PubChem CID 88964570) has the molecular formula C32H31BN2O2 and a molecular weight of 486.42 g/mol.

Molecular Properties

Compound NameCID 88964570
PubChem CID88964570
Molecular FormulaC32H31BN2O2
Molecular Weight486.42 g/mol
Exact Mass486.25
IUPAC Name—
SMILES[B]c1ccc2nc(OC)c(C(c3ccccc3)C(O)(CCN(C)C)c3cccc4ccccc34)cc2c1
InChIInChI=1S/C32H31BN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3
InChIKeyCVQDYZGWWQVMKN-UHFFFAOYSA-N
XLogP5.16
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
4-(dimethylamino)-1-(2-methoxy-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118671929
1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 71516168
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
CID 118671827
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
1-(8-bromo-2-methoxyquinolin-3-yl)-2-(2,3-difluorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
CID 67041285

Frequently Asked Questions

What is the IUPAC name of CID 88964570?
The IUPAC name of CID 88964570 (CID 88964570) is not available.
What is the SMILES notation for CID 88964570?
The canonical SMILES for CID 88964570 is [B]c1ccc2nc(OC)c(C(c3ccccc3)C(O)(CCN(C)C)c3cccc4ccccc34)cc2c1.
What is the InChIKey of CID 88964570?
The InChIKey is CVQDYZGWWQVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3.
What are the key properties of CID 88964570?
CID 88964570 has a molecular weight of 486.42 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88964570 is sourced from PubChem (CID 88964570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).