[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C22H28N4O2 — CID 129325464

IUPAC[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@H]2CCCN(C(=O)[C@H]3C[C@@]34CC(C)(C)Oc3ccccc34)C2)n[nH]1
InChIInChI=1S/C22H28N4O2/c1-14-23-19(25-24-14)15-7-6-10-26(12-15)20(27)17-11-22(17)13-21(2,3)28-18-9-5-4-8-16(18)22/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,23,24,25)/t15-,17+,22-/m0/s1
InChIKeyZAYSSFRQQCGHSH-JIGPKXGUSA-N
MW380.49 g/mol
LogP3.34
Rot. Bonds2

About [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 129325464) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID129325464
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@H]2CCCN(C(=O)[C@H]3C[C@@]34CC(C)(C)Oc3ccccc34)C2)n[nH]1
InChIInChI=1S/C22H28N4O2/c1-14-23-19(25-24-14)15-7-6-10-26(12-15)20(27)17-11-22(17)13-21(2,3)28-18-9-5-4-8-16(18)22/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,23,24,25)/t15-,17+,22-/m0/s1
InChIKeyZAYSSFRQQCGHSH-JIGPKXGUSA-N
XLogP3.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 53192155
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 119072353
(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboxamide
CID 125138168
4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-naphthalen-1-ylpyrrolidin-2-one
CID 166202662
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-phenylmethoxybutan-1-one
CID 90648778
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]quinoxaline
CID 146045794
(3R)-N-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125439338
[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 99927369

Frequently Asked Questions

What is the IUPAC name of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 129325464) is [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc([C@H]2CCCN(C(=O)[C@H]3C[C@@]34CC(C)(C)Oc3ccccc34)C2)n[nH]1.
What is the InChIKey of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is ZAYSSFRQQCGHSH-JIGPKXGUSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-23-19(25-24-14)15-7-6-10-26(12-15)20(27)17-11-22(17)13-21(2,3)28-18-9-5-4-8-16(18)22/h4-5,8-9,15,17H,6-7,10-13H2,1-3H3,(H,23,24,25)/t15-,17+,22-/m0/s1.
What are the key properties of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 380.49 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129325464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).