N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide

C22H29N5O3 — CID 71714702

IUPACN-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide
SMILESCC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C22H29N5O3/c1-3-5-20(28)23-10-4-11-27-12-8-16(9-13-27)15-24-22(29)21-18-14-17(30-2)6-7-19(18)25-26-21/h6-7,14,16H,4,8-13,15H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
InChIKeyRSNPNQJDIOQTSQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.54
Rot. Bonds8

About N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide

N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide (PubChem CID 71714702) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide
PubChem CID71714702
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide
SMILESCC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1
InChIInChI=1S/C22H29N5O3/c1-3-5-20(28)23-10-4-11-27-12-8-16(9-13-27)15-24-22(29)21-18-14-17(30-2)6-7-19(18)25-26-21/h6-7,14,16H,4,8-13,15H2,1-2H3,(H,23,28)(H,24,29)(H,25,26)
InChIKeyRSNPNQJDIOQTSQ-UHFFFAOYSA-N
XLogP1.54
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide?
The IUPAC name of N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide (CID 71714702) is N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide?
The canonical SMILES for N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide is CC#CC(=O)NCCCN1CCC(CNC(=O)c2n[nH]c3ccc(OC)cc23)CC1.
What is the InChIKey of N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide?
The InChIKey is RSNPNQJDIOQTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-5-20(28)23-10-4-11-27-12-8-16(9-13-27)15-24-22(29)21-18-14-17(30-2)6-7-19(18)25-26-21/h6-7,14,16H,4,8-13,15H2,1-2H3,(H,23,28)(H,24,29)(H,25,26).
What are the key properties of N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide?
N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide is sourced from PubChem (CID 71714702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).