1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol

C34H40N4O2 — CID 139710168

IUPAC1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol
SMILESCN(C)c1ccc(C(=C2CCN(CC(O)COc3cccc4ncccc34)CC2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H40N4O2/c1-36(2)28-14-10-25(11-15-28)34(26-12-16-29(17-13-26)37(3)4)27-18-21-38(22-19-27)23-30(39)24-40-33-9-5-8-32-31(33)7-6-20-35-32/h5-17,20,30,39H,18-19,21-24H2,1-4H3
InChIKeyROXLMSUABACZDO-UHFFFAOYSA-N
MW536.72 g/mol
LogP5.70
Rot. Bonds9

About 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol

1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol (PubChem CID 139710168) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol
PubChem CID139710168
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC Name1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol
SMILESCN(C)c1ccc(C(=C2CCN(CC(O)COc3cccc4ncccc34)CC2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C34H40N4O2/c1-36(2)28-14-10-25(11-15-28)34(26-12-16-29(17-13-26)37(3)4)27-18-21-38(22-19-27)23-30(39)24-40-33-9-5-8-32-31(33)7-6-20-35-32/h5-17,20,30,39H,18-19,21-24H2,1-4H3
InChIKeyROXLMSUABACZDO-UHFFFAOYSA-N
XLogP5.70
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidin-4-ylidene]-pyridin-3-ylmethyl]phenol
CID 139710192
1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidine-4-carboxylic acid
CID 18727458
(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 57214508
2-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylacetaldehyde
CID 90259492
[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 10791379
(2R)-1-[4-[(2S,4R)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;tetrahydrochloride
CID 134159522
1-(4-benzhydrylidenepiperidin-1-yl)-3-[(2-methoxy-3-pyridinyl)methoxy]propan-2-ol
CID 139685724
(2R)-1-[4-(9,10-difluoro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
CID 22874414
(2R)-1-[4-(9,10-dichloro-2-tetracyclo[9.5.0.03,8.012,14]hexadeca-1(11),3,5,7,12(14),15-hexaenyl)piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol;trihydrochloride
CID 67360394
1-cyclopentyl-2-quinolin-5-yloxyethanol
CID 103045508
N-(1,7-diphenylheptan-4-yl)-1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxamide
CID 12020252
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The IUPAC name of 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol (CID 139710168) is 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The canonical SMILES for 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol is CN(C)c1ccc(C(=C2CCN(CC(O)COc3cccc4ncccc34)CC2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The InChIKey is ROXLMSUABACZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-36(2)28-14-10-25(11-15-28)34(26-12-16-29(17-13-26)37(3)4)27-18-21-38(22-19-27)23-30(39)24-40-33-9-5-8-32-31(33)7-6-20-35-32/h5-17,20,30,39H,18-19,21-24H2,1-4H3.
What are the key properties of 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol has a molecular weight of 536.72 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol is sourced from PubChem (CID 139710168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).