CID 158738286

C60H80BN4O5 — CID 158738286

IUPAC—
SMILESCOc1ccc(OCC2CCCN(CC3(c4ccccc4)CCC3)C2)cc1.COc1ccc(OCC2CCCNC2)cc1.Cc1ccc(C[N+](C)(C)C)cc1.O=CC1(c2ccccc2)CCC1.[B].[C-]#N
InChIInChI=1S/C24H31NO2.C13H19NO2.C11H18N.C11H12O.CN.B/c1-26-22-10-12-23(13-11-22)27-18-20-7-5-16-25(17-20)19-24(14-6-15-24)21-8-3-2-4-9-21;1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11;1-10-5-7-11(8-6-10)9-12(2,3)4;12-9-11(7-4-8-11)10-5-2-1-3-6-10;1-2;/h2-4,8-13,20H,5-7,14-19H2,1H3;4-7,11,14H,2-3,8-10H2,1H3;5-8H,9H2,1-4H3;1-3,5-6,9H,4,7-8H2;;/q;;+1;;-1;
InChIKeyJGIFBFRGDIICDY-UHFFFAOYSA-N
MW948.13 g/mol
LogP11.21
Rot. Bonds15

About CID 158738286

CID 158738286 (PubChem CID 158738286) has the molecular formula C60H80BN4O5 and a molecular weight of 948.13 g/mol.

Molecular Properties

Compound NameCID 158738286
PubChem CID158738286
Molecular FormulaC60H80BN4O5
Molecular Weight948.13 g/mol
Exact Mass947.62
IUPAC Name—
SMILESCOc1ccc(OCC2CCCN(CC3(c4ccccc4)CCC3)C2)cc1.COc1ccc(OCC2CCCNC2)cc1.Cc1ccc(C[N+](C)(C)C)cc1.O=CC1(c2ccccc2)CCC1.[B].[C-]#N
InChIInChI=1S/C24H31NO2.C13H19NO2.C11H18N.C11H12O.CN.B/c1-26-22-10-12-23(13-11-22)27-18-20-7-5-16-25(17-20)19-24(14-6-15-24)21-8-3-2-4-9-21;1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11;1-10-5-7-11(8-6-10)9-12(2,3)4;12-9-11(7-4-8-11)10-5-2-1-3-6-10;1-2;/h2-4,8-13,20H,5-7,14-19H2,1H3;4-7,11,14H,2-3,8-10H2,1H3;5-8H,9H2,1-4H3;1-3,5-6,9H,4,7-8H2;;/q;;+1;;-1;
InChIKeyJGIFBFRGDIICDY-UHFFFAOYSA-N
XLogP11.21
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.13
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde
CID 159115518
(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520
(3S)-3-[(4-phenylphenoxy)methyl]piperidine
CID 42427138
(3S)-3-(phenoxymethyl)piperidine
CID 26190643
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
4-phenyl-1-[[4-[[(3R)-piperidin-3-yl]methoxy]phenyl]methyl]piperidine
CID 125156876
N-methyl-2-phenyl-N-[[4-(piperidin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 118759688
2-(4-methoxyphenyl)-5-(piperidin-3-ylmethoxy)pyrimidine
CID 117230974
2-methyl-3-[(4-methylphenoxy)methyl]-1-[[1-(4-methylphenyl)cyclobutyl]methyl]piperidine
CID 70310740
(3R)-3-[(4-propoxyphenoxy)methyl]piperidine
CID 86322824
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
CID 58737554

Frequently Asked Questions

What is the IUPAC name of CID 158738286?
The IUPAC name of CID 158738286 (CID 158738286) is not available.
What is the SMILES notation for CID 158738286?
The canonical SMILES for CID 158738286 is COc1ccc(OCC2CCCN(CC3(c4ccccc4)CCC3)C2)cc1.COc1ccc(OCC2CCCNC2)cc1.Cc1ccc(C[N+](C)(C)C)cc1.O=CC1(c2ccccc2)CCC1.[B].[C-]#N.
What is the InChIKey of CID 158738286?
The InChIKey is JGIFBFRGDIICDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2.C13H19NO2.C11H18N.C11H12O.CN.B/c1-26-22-10-12-23(13-11-22)27-18-20-7-5-16-25(17-20)19-24(14-6-15-24)21-8-3-2-4-9-21;1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11;1-10-5-7-11(8-6-10)9-12(2,3)4;12-9-11(7-4-8-11)10-5-2-1-3-6-10;1-2;/h2-4,8-13,20H,5-7,14-19H2,1H3;4-7,11,14H,2-3,8-10H2,1H3;5-8H,9H2,1-4H3;1-3,5-6,9H,4,7-8H2;;/q;;+1;;-1;.
What are the key properties of CID 158738286?
CID 158738286 has a molecular weight of 948.13 g/mol, XLogP of 11.21, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158738286 is sourced from PubChem (CID 158738286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).