(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide

C21H26N4O2 — CID 128969667

IUPAC(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCC1(C)C[C@@]2(C[C@@H]2C(=O)NCc2nnc3n2CCCC3)c2ccccc2O1
InChIInChI=1S/C21H26N4O2/c1-20(2)13-21(14-7-3-4-8-16(14)27-20)11-15(21)19(26)22-12-18-24-23-17-9-5-6-10-25(17)18/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyPSGPXAIWRVIECQ-VFNWGFHPSA-N
MW366.47 g/mol
LogP2.75
Rot. Bonds3

About (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide

(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 128969667) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID128969667
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
SMILESCC1(C)C[C@@]2(C[C@@H]2C(=O)NCc2nnc3n2CCCC3)c2ccccc2O1
InChIInChI=1S/C21H26N4O2/c1-20(2)13-21(14-7-3-4-8-16(14)27-20)11-15(21)19(26)22-12-18-24-23-17-9-5-6-10-25(17)18/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,22,26)/t15-,21+/m1/s1
InChIKeyPSGPXAIWRVIECQ-VFNWGFHPSA-N
XLogP2.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide with MolForge

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Related Compounds

(1'S,4R)-2,2-dimethyl-N-[2-(oxolan-2-yl)ethyl]spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
CID 128969545
(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97277177
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 110937101
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94021346
1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 78902535
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
3-(2-methoxyphenyl)-5-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 46977682
[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 129324469
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(1-thiophen-2-ylethyl)urea
CID 51077775
1-[(2R)-2-methoxy-2-phenylethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94055420

Frequently Asked Questions

What is the IUPAC name of (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide (CID 128969667) is (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide is CC1(C)C[C@@]2(C[C@@H]2C(=O)NCc2nnc3n2CCCC3)c2ccccc2O1.
What is the InChIKey of (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is PSGPXAIWRVIECQ-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-20(2)13-21(14-7-3-4-8-16(14)27-20)11-15(21)19(26)22-12-18-24-23-17-9-5-6-10-25(17)18/h3-4,7-8,15H,5-6,9-13H2,1-2H3,(H,22,26)/t15-,21+/m1/s1.
What are the key properties of (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide?
(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 128969667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).