(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C28H40N4O — CID 42371569

IUPAC(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCn1nc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1C
InChIInChI=1S/C28H40N4O/c1-4-32-22(3)24(21(2)30-32)19-31-16-14-27(15-17-31)18-25(27)26(33)29-20-28(12-8-9-13-28)23-10-6-5-7-11-23/h5-7,10-11,25H,4,8-9,12-20H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyAVRJQRASGDKGTI-RUZDIDTESA-N
MW448.66 g/mol
LogP4.75
Rot. Bonds7

About (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42371569) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42371569
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCn1nc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1C
InChIInChI=1S/C28H40N4O/c1-4-32-22(3)24(21(2)30-32)19-31-16-14-27(15-17-31)18-25(27)26(33)29-20-28(12-8-9-13-28)23-10-6-5-7-11-23/h5-7,10-11,25H,4,8-9,12-20H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyAVRJQRASGDKGTI-RUZDIDTESA-N
XLogP4.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42462339
(2R)-6-[(2-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26276877
(2S)-N-[(1-phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42369897
(2R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42345173
6-[(2-oxo-1H-quinolin-3-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45187431
(2R)-6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26346946
(2S)-6-(oxane-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26346949
N-[(1-phenylcyclopentyl)methyl]-6-(3-phenylprop-2-enoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 74801916
N-[(1-phenylcyclopentyl)methyl]-6-[2-(1,2,4-triazol-1-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126466656
6-(6-oxopyran-3-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126466690
6-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45168168
(3S,4R)-9-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165418440

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42371569) is (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is CCn1nc(C)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c1C.
What is the InChIKey of (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is AVRJQRASGDKGTI-RUZDIDTESA-N. The full InChI is InChI=1S/C28H40N4O/c1-4-32-22(3)24(21(2)30-32)19-31-16-14-27(15-17-31)18-25(27)26(33)29-20-28(12-8-9-13-28)23-10-6-5-7-11-23/h5-7,10-11,25H,4,8-9,12-20H2,1-3H3,(H,29,33)/t25-/m1/s1.
What are the key properties of (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 448.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42371569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).