1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

C31H44N4O3 — CID 175293166

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCN1CCN(CC(O)CN2CCc3ccccc3C2)Cc2ccc(OC3CCN(C4CCOC4)CC3)cc21
InChIInChI=1S/C31H44N4O3/c1-32-15-16-34(22-28(36)21-33-12-8-24-4-2-3-5-25(24)19-33)20-26-6-7-30(18-31(26)32)38-29-9-13-35(14-10-29)27-11-17-37-23-27/h2-7,18,27-29,36H,8-17,19-23H2,1H3
InChIKeyNXBMBJGZAHWXJN-UHFFFAOYSA-N
MW520.72 g/mol
LogP2.99
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (PubChem CID 175293166) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
PubChem CID175293166
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
SMILESCN1CCN(CC(O)CN2CCc3ccccc3C2)Cc2ccc(OC3CCN(C4CCOC4)CC3)cc21
InChIInChI=1S/C31H44N4O3/c1-32-15-16-34(22-28(36)21-33-12-8-24-4-2-3-5-25(24)19-33)20-26-6-7-30(18-31(26)32)38-29-9-13-35(14-10-29)27-11-17-37-23-27/h2-7,18,27-29,36H,8-17,19-23H2,1H3
InChIKeyNXBMBJGZAHWXJN-UHFFFAOYSA-N
XLogP2.99
TPSA51.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
CID 175293154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2,3-dihydroindol-1-yl]propan-2-ol
CID 167228297
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]propan-2-ol
CID 56802797
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
CID 156730498
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
1-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-phenoxypropan-2-ol
CID 71879588
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90241538
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166120622
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine
CID 159913643

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol (CID 175293166) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is CN1CCN(CC(O)CN2CCc3ccccc3C2)Cc2ccc(OC3CCN(C4CCOC4)CC3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
The InChIKey is NXBMBJGZAHWXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O3/c1-32-15-16-34(22-28(36)21-33-12-8-24-4-2-3-5-25(24)19-33)20-26-6-7-30(18-31(26)32)38-29-9-13-35(14-10-29)27-11-17-37-23-27/h2-7,18,27-29,36H,8-17,19-23H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol has a molecular weight of 520.72 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-methyl-8-[1-(oxolan-3-yl)piperidin-4-yl]oxy-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol is sourced from PubChem (CID 175293166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).