5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol

C48H44N12O — CID 146262240

IUPAC5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol
SMILESCCNCc1cncc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cccc4[nH]2)nn3-c2ccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(O)c6C)cc45)nc3c2)c1C
InChIInChI=1S/C48H44N12O/c1-4-49-22-31-23-50-24-35(27(31)2)30-12-16-41-34(20-30)45(48-53-39-9-8-10-42(46(39)55-48)59-17-6-5-7-18-59)58-60(41)32-13-15-38-40(21-32)54-47(52-38)44-33-19-29(11-14-37(33)56-57-44)36-25-51-26-43(61)28(36)3/h8-16,19-21,23-26,49,61H,4-7,17-18,22H2,1-3H3,(H,52,54)(H,53,55)(H,56,57)
InChIKeyJOTHUAGRVOCMRX-UHFFFAOYSA-N
MW804.96 g/mol
LogP9.53
Rot. Bonds9

About 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol

5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol (PubChem CID 146262240) has the molecular formula C48H44N12O and a molecular weight of 804.96 g/mol. Its IUPAC name is 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol.

Molecular Properties

Compound Name5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol
PubChem CID146262240
Molecular FormulaC48H44N12O
Molecular Weight804.96 g/mol
Exact Mass804.38
IUPAC Name5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol
SMILESCCNCc1cncc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cccc4[nH]2)nn3-c2ccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(O)c6C)cc45)nc3c2)c1C
InChIInChI=1S/C48H44N12O/c1-4-49-22-31-23-50-24-35(27(31)2)30-12-16-41-34(20-30)45(48-53-39-9-8-10-42(46(39)55-48)59-17-6-5-7-18-59)58-60(41)32-13-15-38-40(21-32)54-47(52-38)44-33-19-29(11-14-37(33)56-57-44)36-25-51-26-43(61)28(36)3/h8-16,19-21,23-26,49,61H,4-7,17-18,22H2,1-3H3,(H,52,54)(H,53,55)(H,56,57)
InChIKeyJOTHUAGRVOCMRX-UHFFFAOYSA-N
XLogP9.53
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 59.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol?
The IUPAC name of 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol (CID 146262240) is 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol.
What is the SMILES notation for 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol?
The canonical SMILES for 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol is CCNCc1cncc(-c2ccc3c(c2)c(-c2nc4c(N5CCCCC5)cccc4[nH]2)nn3-c2ccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(O)c6C)cc45)nc3c2)c1C.
What is the InChIKey of 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol?
The InChIKey is JOTHUAGRVOCMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N12O/c1-4-49-22-31-23-50-24-35(27(31)2)30-12-16-41-34(20-30)45(48-53-39-9-8-10-42(46(39)55-48)59-17-6-5-7-18-59)58-60(41)32-13-15-38-40(21-32)54-47(52-38)44-33-19-29(11-14-37(33)56-57-44)36-25-51-26-43(61)28(36)3/h8-16,19-21,23-26,49,61H,4-7,17-18,22H2,1-3H3,(H,52,54)(H,53,55)(H,56,57).
What are the key properties of 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol?
5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol has a molecular weight of 804.96 g/mol, XLogP of 9.53, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)indazol-1-yl]-1H-benzimidazol-2-yl]-1H-indazol-5-yl]-4-methylpyridin-3-ol is sourced from PubChem (CID 146262240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).