(2R)-1-[4-[(2R,4S)-3,3-dichloro-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

C32H31Cl2N3O2 — CID 15841042

IUPAC(2R)-1-[4-[(2R,4S)-3,3-dichloro-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
SMILESO[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(Cl)Cl)CC1
InChIInChI=1S/C32H31Cl2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
InChIKeyISHQZWGKIWGKBX-XAKVHENESA-N
MW560.53 g/mol
LogP5.75
Rot. Bonds6

About (2R)-1-[4-[(2R,4S)-3,3-dichloro-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

(2R)-1-[4-[(2R,4S)-3,3-dichloro-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 (PubChem CID 15841042) has the molecular formula C32H31Cl2N3O2 and a molecular weight of 560.53 g/mol. Its IUPAC name is (2R)-1-[4-[(2R,4S)-3,3-dichloro-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.

Molecular Properties

Compound Name(2R)-1-[4-[(2R,4S)-3,3-dichloro-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
PubChem CID15841042
Molecular FormulaC32H31Cl2N3O2
Molecular Weight560.53 g/mol
Exact Mass559.18
IUPAC Name(2R)-1-[4-[(2R,4S)-3,3-dichloro-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
SMILESO[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(Cl)Cl)CC1
InChIInChI=1S/C32H31Cl2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
InChIKeyISHQZWGKIWGKBX-XAKVHENESA-N
XLogP5.75
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[(2R,4S)-3,3-dichloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2R,4S)-3,3-dichloro-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?
The IUPAC name of (2R)-1-[4-[(2R,4S)-3,3-dichloro-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 (CID 15841042) is (2R)-1-[4-[(2R,4S)-3,3-dichloro-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.
What is the SMILES notation for (2R)-1-[4-[(2R,4S)-3,3-dichloro-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?
The canonical SMILES for (2R)-1-[4-[(2R,4S)-3,3-dichloro-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 is O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(Cl)Cl)CC1.
What is the InChIKey of (2R)-1-[4-[(2R,4S)-3,3-dichloro-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?
The InChIKey is ISHQZWGKIWGKBX-XAKVHENESA-N. The full InChI is InChI=1S/C32H31Cl2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1.
What are the key properties of (2R)-1-[4-[(2R,4S)-3,3-dichloro-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?
(2R)-1-[4-[(2R,4S)-3,3-dichloro-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 has a molecular weight of 560.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R,4S)-3,3-dichloro-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 is sourced from PubChem (CID 15841042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).