1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea

C26H32N6O2 — CID 10173902

IUPAC1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
SMILESO=C1CN(C[C@@H]2CCCC[C@H]2NC(=O)Nc2ccc3[nH]ncc3c2)C[C@H](Cc2ccccc2)N1
InChIInChI=1S/C26H32N6O2/c33-25-17-32(16-22(28-25)12-18-6-2-1-3-7-18)15-19-8-4-5-9-23(19)30-26(34)29-21-10-11-24-20(13-21)14-27-31-24/h1-3,6-7,10-11,13-14,19,22-23H,4-5,8-9,12,15-17H2,(H,27,31)(H,28,33)(H2,29,30,34)/t19-,22-,23+/m0/s1
InChIKeyRFNBDYYQJDUEOY-AJSBUHFISA-N
MW460.58 g/mol
LogP3.29
Rot. Bonds6

About 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea

1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea (PubChem CID 10173902) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
PubChem CID10173902
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea
SMILESO=C1CN(C[C@@H]2CCCC[C@H]2NC(=O)Nc2ccc3[nH]ncc3c2)C[C@H](Cc2ccccc2)N1
InChIInChI=1S/C26H32N6O2/c33-25-17-32(16-22(28-25)12-18-6-2-1-3-7-18)15-19-8-4-5-9-23(19)30-26(34)29-21-10-11-24-20(13-21)14-27-31-24/h1-3,6-7,10-11,13-14,19,22-23H,4-5,8-9,12,15-17H2,(H,27,31)(H,28,33)(H2,29,30,34)/t19-,22-,23+/m0/s1
InChIKeyRFNBDYYQJDUEOY-AJSBUHFISA-N
XLogP3.29
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-diacetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-5-oxopiperazin-1-yl]methyl]cyclohexyl]urea
CID 10174712
1-[(1R,2S)-2-hydroxycyclohexyl]-3-(1H-indazol-5-yl)urea
CID 166286364
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(1H-indazol-5-yl)urea
CID 70689793
1-(1H-indazol-5-yl)-3-(2-methyl-4-phenylbutan-2-yl)urea
CID 139001345
1-(cyclopropylmethyl)-3-(1H-indazol-5-yl)urea
CID 166196110
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(1R,2S)-2-[[(5S)-3-oxo-5-(1-phenylethyl)piperazin-1-yl]methyl]cyclohexyl]urea
CID 10174430
(2R)-2-N-(1H-indazol-5-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 124606314
(2S)-2-N-(1H-indazol-5-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 124606315
N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indazol-5-amine
CID 14467953
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopiperazin-1-yl]methyl]cyclohexyl]urea
CID 10217711
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468
1-[2-[(2-benzylpiperidin-1-yl)methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
CID 22351216

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea (CID 10173902) is 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea is O=C1CN(C[C@@H]2CCCC[C@H]2NC(=O)Nc2ccc3[nH]ncc3c2)C[C@H](Cc2ccccc2)N1.
What is the InChIKey of 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
The InChIKey is RFNBDYYQJDUEOY-AJSBUHFISA-N. The full InChI is InChI=1S/C26H32N6O2/c33-25-17-32(16-22(28-25)12-18-6-2-1-3-7-18)15-19-8-4-5-9-23(19)30-26(34)29-21-10-11-24-20(13-21)14-27-31-24/h1-3,6-7,10-11,13-14,19,22-23H,4-5,8-9,12,15-17H2,(H,27,31)(H,28,33)(H2,29,30,34)/t19-,22-,23+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea?
1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea has a molecular weight of 460.58 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[(3S)-3-benzyl-5-oxopiperazin-1-yl]methyl]cyclohexyl]-3-(1H-indazol-5-yl)urea is sourced from PubChem (CID 10173902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).