N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C33H42N8O3 — CID 24862842

IUPACN-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESO=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C33H42N8O3/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(21-23-8-9-27-24(20-23)22-34-37-27)36-32(43)40-18-12-26(13-19-40)41-30-7-3-2-6-28(30)35-33(41)44/h2-3,6-9,20,22,25-26,29H,1,4-5,10-19,21H2,(H,34,37)(H,35,44)(H,36,43)
InChIKeyXNPPAPISIBTENR-UHFFFAOYSA-N
MW598.75 g/mol
LogP3.64
Rot. Bonds6

About N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 24862842) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID24862842
Molecular FormulaC33H42N8O3
Molecular Weight598.75 g/mol
Exact Mass598.34
IUPAC NameN-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESO=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C33H42N8O3/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(21-23-8-9-27-24(20-23)22-34-37-27)36-32(43)40-18-12-26(13-19-40)41-30-7-3-2-6-28(30)35-33(41)44/h2-3,6-9,20,22,25-26,29H,1,4-5,10-19,21H2,(H,34,37)(H,35,44)(H,36,43)
InChIKeyXNPPAPISIBTENR-UHFFFAOYSA-N
XLogP3.64
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 24862842) is N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is XNPPAPISIBTENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O3/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(21-23-8-9-27-24(20-23)22-34-37-27)36-32(43)40-18-12-26(13-19-40)41-30-7-3-2-6-28(30)35-33(41)44/h2-3,6-9,20,22,25-26,29H,1,4-5,10-19,21H2,(H,34,37)(H,35,44)(H,36,43).
What are the key properties of N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 24862842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).