1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol

C29H34N6O — CID 90335455

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
SMILESOC(CNc1cc(-c2ccc3ncn(C4CCNCC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H34N6O/c36-26(19-34-14-10-21-3-1-2-4-24(21)18-34)17-32-29-16-23(7-13-31-29)22-5-6-27-28(15-22)35(20-33-27)25-8-11-30-12-9-25/h1-7,13,15-16,20,25-26,30,36H,8-12,14,17-19H2,(H,31,32)
InChIKeyLZULXYOPMJLNKF-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.85
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol (PubChem CID 90335455) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
PubChem CID90335455
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
SMILESOC(CNc1cc(-c2ccc3ncn(C4CCNCC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H34N6O/c36-26(19-34-14-10-21-3-1-2-4-24(21)18-34)17-32-29-16-23(7-13-31-29)22-5-6-27-28(15-22)35(20-33-27)25-8-11-30-12-9-25/h1-7,13,15-16,20,25-26,30,36H,8-12,14,17-19H2,(H,31,32)
InChIKeyLZULXYOPMJLNKF-UHFFFAOYSA-N
XLogP3.85
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
CID 90328766
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
CID 90241740
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine
CID 144654989
2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol
CID 158049337
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
(2S)-4-[(4-bromo-2-pyridinyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 90250355
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
CID 130451772
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
CID 133351321
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 152996960
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol (CID 90335455) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol is OC(CNc1cc(-c2ccc3ncn(C4CCNCC4)c3c2)ccn1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
The InChIKey is LZULXYOPMJLNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c36-26(19-34-14-10-21-3-1-2-4-24(21)18-34)17-32-29-16-23(7-13-31-29)22-5-6-27-28(15-22)35(20-33-27)25-8-11-30-12-9-25/h1-7,13,15-16,20,25-26,30,36H,8-12,14,17-19H2,(H,31,32).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol has a molecular weight of 482.63 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 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-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 90335455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).