1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol

C49H49N9O3 — CID 135197922

IUPAC1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccc(-c6ccc(-c7cccc(OCC(O)CN8CCc9ccccc9C8)c7)c7[nH]cnc67)cc5C4)ncn3)cc2n1
InChIInChI=1S/C49H49N9O3/c1-56-24-38-12-11-36(21-46(38)55-56)45-22-47(52-30-51-45)50-23-40(59)27-58-18-16-33-9-10-35(19-39(33)26-58)44-14-13-43(48-49(44)54-31-53-48)34-7-4-8-42(20-34)61-29-41(60)28-57-17-15-32-5-2-3-6-37(32)25-57/h2-14,19-22,24,30-31,40-41,59-60H,15-18,23,25-29H2,1H3,(H,53,54)(H,50,51,52)
InChIKeyHYACPTNRICZJQQ-UHFFFAOYSA-N
MW811.99 g/mol
LogP6.87
Rot. Bonds13

About 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol

1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 135197922) has the molecular formula C49H49N9O3 and a molecular weight of 811.99 g/mol. Its IUPAC name is 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol
PubChem CID135197922
Molecular FormulaC49H49N9O3
Molecular Weight811.99 g/mol
Exact Mass811.40
IUPAC Name1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol
SMILESCn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccc(-c6ccc(-c7cccc(OCC(O)CN8CCc9ccccc9C8)c7)c7[nH]cnc67)cc5C4)ncn3)cc2n1
InChIInChI=1S/C49H49N9O3/c1-56-24-38-12-11-36(21-46(38)55-56)45-22-47(52-30-51-45)50-23-40(59)27-58-18-16-33-9-10-35(19-39(33)26-58)44-14-13-43(48-49(44)54-31-53-48)34-7-4-8-42(20-34)61-29-41(60)28-57-17-15-32-5-2-3-6-37(32)25-57/h2-14,19-22,24,30-31,40-41,59-60H,15-18,23,25-29H2,1H3,(H,53,54)(H,50,51,52)
InChIKeyHYACPTNRICZJQQ-UHFFFAOYSA-N
XLogP6.87
TPSA140.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol (CID 135197922) is 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol is Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccc(-c6ccc(-c7cccc(OCC(O)CN8CCc9ccccc9C8)c7)c7[nH]cnc67)cc5C4)ncn3)cc2n1.
What is the InChIKey of 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is HYACPTNRICZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N9O3/c1-56-24-38-12-11-36(21-46(38)55-56)45-22-47(52-30-51-45)50-23-40(59)27-58-18-16-33-9-10-35(19-39(33)26-58)44-14-13-43(48-49(44)54-31-53-48)34-7-4-8-42(20-34)61-29-41(60)28-57-17-15-32-5-2-3-6-37(32)25-57/h2-14,19-22,24,30-31,40-41,59-60H,15-18,23,25-29H2,1H3,(H,53,54)(H,50,51,52).
What are the key properties of 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol?
1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 811.99 g/mol, XLogP of 6.87, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1H-benzimidazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 135197922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).