[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

C30H38N8O3 — CID 135992247

IUPAC[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(O)(CN6CCOCC6)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C30H38N8O3/c1-3-31-15-22-16-32-17-24(20(22)2)21-4-5-25-23(14-21)27(36-35-25)28-33-18-26(34-28)29(39)38-8-6-30(40,7-9-38)19-37-10-12-41-13-11-37/h4-5,14,16-18,31,40H,3,6-13,15,19H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyOKWUUQNSESPSSQ-UHFFFAOYSA-N
MW558.69 g/mol
LogP2.73
Rot. Bonds8

About [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 135992247) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID135992247
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Name[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(O)(CN6CCOCC6)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C30H38N8O3/c1-3-31-15-22-16-32-17-24(20(22)2)21-4-5-25-23(14-21)27(36-35-25)28-33-18-26(34-28)29(39)38-8-6-30(40,7-9-38)19-37-10-12-41-13-11-37/h4-5,14,16-18,31,40H,3,6-13,15,19H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyOKWUUQNSESPSSQ-UHFFFAOYSA-N
XLogP2.73
TPSA135.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (CID 135992247) is [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(O)(CN6CCOCC6)CC5)[nH]4)c3c2)c1C.
What is the InChIKey of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is OKWUUQNSESPSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-3-31-15-22-16-32-17-24(20(22)2)21-4-5-25-23(14-21)27(36-35-25)28-33-18-26(34-28)29(39)38-8-6-30(40,7-9-38)19-37-10-12-41-13-11-37/h4-5,14,16-18,31,40H,3,6-13,15,19H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 558.69 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-hydroxy-4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 135992247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).