1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

C30H37N3O3 — CID 44589429

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(CC(O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H37N3O3/c1-35-28-11-9-26(10-12-28)32-18-16-31(17-19-32)22-27(34)23-36-29-13-14-30-25(20-29)8-5-15-33(30)21-24-6-3-2-4-7-24/h2-4,6-7,9-14,20,27,34H,5,8,15-19,21-23H2,1H3
InChIKeyBVVGEXYFWQTWPU-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.21
Rot. Bonds9

About 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 44589429) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID44589429
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(CC(O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H37N3O3/c1-35-28-11-9-26(10-12-28)32-18-16-31(17-19-32)22-27(34)23-36-29-13-14-30-25(20-29)8-5-15-33(30)21-24-6-3-2-4-7-24/h2-4,6-7,9-14,20,27,34H,5,8,15-19,21-23H2,1H3
InChIKeyBVVGEXYFWQTWPU-UHFFFAOYSA-N
XLogP4.21
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Naftopidil
CID 4418
Naftopidil Dihydrochloride
CID 11957660
2-(4-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1,2,3,4-tetrahydro-quinolin-6-ol
CID 9912022
2-(3-Hydroxy-phenyl)-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1,2,3,4-tetrahydro-quinolin-6-ol
CID 10182934
Naftopidil, (R)-
CID 6603939
3-Naphthyloxy-1-(4-phenylpiperazinyl)propan-2-ol
CID 260310
1-(4-Tert-butylphenoxy)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2-propanol
CID 2920037
Np-10679
CID 162623707
1-(2-Methoxyphenyl)-4-[2-[3-[2-[2-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]piperazine
CID 44437334
1-[4-(4-Fluorophenyl)piperazin-1-yl]-3-(naphthalen-2-yloxy)propan-2-ol
CID 2770451
1-p-Tolyloxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260296
Naftopidil hydrochloride
CID 6603044

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 44589429) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(CC(O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is BVVGEXYFWQTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-35-28-11-9-26(10-12-28)32-18-16-31(17-19-32)22-27(34)23-36-29-13-14-30-25(20-29)8-5-15-33(30)21-24-6-3-2-4-7-24/h2-4,6-7,9-14,20,27,34H,5,8,15-19,21-23H2,1H3.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 487.64 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 44589429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).