(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

C32H34Cl5N3O2 — CID 67360394

IUPAC(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
SMILESCl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C(Cl)C(Cl)c3c2ccc2c3C2)CC1
InChIInChI=1S/C32H31Cl2N3O2.3ClH/c33-30-22-5-1-2-6-23(22)32(25-11-10-20-17-26(20)29(25)31(30)34)37-15-13-36(14-16-37)18-21(38)19-39-28-9-3-8-27-24(28)7-4-12-35-27;;;/h1-12,21,30-32,38H,13-19H2;3*1H/t21-,30?,31?,32?;;;/m1.../s1
InChIKeyJFDJAVXWYSUURL-KLWOTZOISA-N
MW669.91 g/mol
LogP7.12
Rot. Bonds6

About (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

(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 (PubChem CID 67360394) has the molecular formula C32H34Cl5N3O2 and a molecular weight of 669.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67360394
Molecular FormulaC32H34Cl5N3O2
Molecular Weight669.91 g/mol
Exact Mass667.11
IUPAC Name(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
SMILESCl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C(Cl)C(Cl)c3c2ccc2c3C2)CC1
InChIInChI=1S/C32H31Cl2N3O2.3ClH/c33-30-22-5-1-2-6-23(22)32(25-11-10-20-17-26(20)29(25)31(30)34)37-15-13-36(14-16-37)18-21(38)19-39-28-9-3-8-27-24(28)7-4-12-35-27;;;/h1-12,21,30-32,38H,13-19H2;3*1H/t21-,30?,31?,32?;;;/m1.../s1
InChIKeyJFDJAVXWYSUURL-KLWOTZOISA-N
XLogP7.12
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.91
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(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
[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 10791379
2-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylacetaldehyde
CID 90259492
1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidine-4-carboxylic acid
CID 18727458
(2R)-1-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-3-phenanthren-1-yloxypropan-2-ol
CID 18397460
1-[4-[bis[4-(dimethylamino)phenyl]methylidene]piperidin-1-yl]-3-quinolin-5-yloxypropan-2-ol
CID 139710168
N-(1,7-diphenylheptan-4-yl)-1-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperidine-4-carboxamide
CID 12020252
2-[[1-(2-hydroxy-3-quinolin-5-yloxypropyl)piperidin-4-ylidene]-pyridin-3-ylmethyl]phenol
CID 139710192
(2S)-1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-[4-[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 94249691
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
(2S)-4-[4-(7-cyclopropyl-9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]-1-naphthalen-1-yloxybutan-2-ol
CID 18397456

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C(Cl)C(Cl)c3c2ccc2c3C2)CC1.
What is the InChIKey of (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?
The InChIKey is JFDJAVXWYSUURL-KLWOTZOISA-N. The full InChI is InChI=1S/C32H31Cl2N3O2.3ClH/c33-30-22-5-1-2-6-23(22)32(25-11-10-20-17-26(20)29(25)31(30)34)37-15-13-36(14-16-37)18-21(38)19-39-28-9-3-8-27-24(28)7-4-12-35-27;;;/h1-12,21,30-32,38H,13-19H2;3*1H/t21-,30?,31?,32?;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 669.91 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67360394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).