N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide

C21H34N4O2 — CID 129006504

IUPACN-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCCN1CCC[C@@H](CN(C)C(=O)C2CC23CCOCC3)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H34N4O2/c1-4-25-9-5-6-16(19(25)17-13-22-24(3)15-17)14-23(2)20(26)18-12-21(18)7-10-27-11-8-21/h13,15-16,18-19H,4-12,14H2,1-3H3/t16-,18?,19+/m0/s1
InChIKeyBTLTULRTQJTOGC-DDPXNHEPSA-N
MW374.53 g/mol
LogP2.47
Rot. Bonds5

About N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide

N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 129006504) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID129006504
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide
SMILESCCN1CCC[C@@H](CN(C)C(=O)C2CC23CCOCC3)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H34N4O2/c1-4-25-9-5-6-16(19(25)17-13-22-24(3)15-17)14-23(2)20(26)18-12-21(18)7-10-27-11-8-21/h13,15-16,18-19H,4-12,14H2,1-3H3/t16-,18?,19+/m0/s1
InChIKeyBTLTULRTQJTOGC-DDPXNHEPSA-N
XLogP2.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128993545
(3R)-1-acetyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 129329559
2-acetamido-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
CID 128992181
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-(oxan-2-yl)propanamide
CID 129000677
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 128991489
1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea
CID 128969467
2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 166427750
(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide
CID 129328845
1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1-methyl-3-pyridin-3-ylurea
CID 128965192
(2R)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpropanamide
CID 129331889
4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
CID 129005481
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide
CID 129332452

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide (CID 129006504) is N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide is CCN1CCC[C@@H](CN(C)C(=O)C2CC23CCOCC3)[C@@H]1c1cnn(C)c1.
What is the InChIKey of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is BTLTULRTQJTOGC-DDPXNHEPSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-25-9-5-6-16(19(25)17-13-22-24(3)15-17)14-23(2)20(26)18-12-21(18)7-10-27-11-8-21/h13,15-16,18-19H,4-12,14H2,1-3H3/t16-,18?,19+/m0/s1.
What are the key properties of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide?
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 129006504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).