(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide

C29H31N5O2 — CID 157191278

IUPAC(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1
InChIInChI=1S/C29H31N5O2/c1-33(2)29(36)26-11-8-21(19-34(26)18-20-6-4-3-5-7-20)16-27(35)23-9-10-25-24(17-23)28(32-31-25)22-12-14-30-15-13-22/h3-7,9-10,12-15,17,21,26H,8,11,16,18-19H2,1-2H3,(H,31,32)/t21-,26-/m0/s1
InChIKeyMRWUMPIMRVQVTF-LVXARBLLSA-N
MW481.60 g/mol
LogP4.57
Rot. Bonds7

About (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide

(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide (PubChem CID 157191278) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
PubChem CID157191278
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1
InChIInChI=1S/C29H31N5O2/c1-33(2)29(36)26-11-8-21(19-34(26)18-20-6-4-3-5-7-20)16-27(35)23-9-10-25-24(17-23)28(32-31-25)22-12-14-30-15-13-22/h3-7,9-10,12-15,17,21,26H,8,11,16,18-19H2,1-2H3,(H,31,32)/t21-,26-/m0/s1
InChIKeyMRWUMPIMRVQVTF-LVXARBLLSA-N
XLogP4.57
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide (CID 157191278) is (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide is CN(C)C(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1ccccc1.
What is the InChIKey of (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is MRWUMPIMRVQVTF-LVXARBLLSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-33(2)29(36)26-11-8-21(19-34(26)18-20-6-4-3-5-7-20)16-27(35)23-9-10-25-24(17-23)28(32-31-25)22-12-14-30-15-13-22/h3-7,9-10,12-15,17,21,26H,8,11,16,18-19H2,1-2H3,(H,31,32)/t21-,26-/m0/s1.
What are the key properties of (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
(2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-benzyl-N,N-dimethyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 157191278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).