N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide

C27H41N3O3 — CID 25168145

IUPACN-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide
SMILESCCC1=CCC1[C@H](NC(C)=O)[C@H](O)CNC1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C27H41N3O3/c1-6-19-8-9-20(19)24(30-17(2)31)23(32)16-28-22-14-27(10-7-11-27)33-25-21(22)12-18(15-29-25)13-26(3,4)5/h8,12,15,20,22-24,28,32H,6-7,9-11,13-14,16H2,1-5H3,(H,30,31)/t20?,22?,23-,24+/m1/s1
InChIKeyIXDRZTBJTVHQDK-GXYBFCANSA-N
MW455.64 g/mol
LogP4.23
Rot. Bonds8

About N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide

N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide (PubChem CID 25168145) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide
PubChem CID25168145
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide
SMILESCCC1=CCC1[C@H](NC(C)=O)[C@H](O)CNC1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C27H41N3O3/c1-6-19-8-9-20(19)24(30-17(2)31)23(32)16-28-22-14-27(10-7-11-27)33-25-21(22)12-18(15-29-25)13-26(3,4)5/h8,12,15,20,22-24,28,32H,6-7,9-11,13-14,16H2,1-5H3,(H,30,31)/t20?,22?,23-,24+/m1/s1
InChIKeyIXDRZTBJTVHQDK-GXYBFCANSA-N
XLogP4.23
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-1-cyclopropyl-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 67305352
N-[(2S,3S)-5-cyclobutylidene-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypentan-3-yl]acetamide
CID 67493493
N-[(2S,3S)-1-(4-chlorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclopentane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68700884
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(2,3,4-trifluorophenyl)butan-2-yl]acetamide
CID 68693299
N-[(2S,3S)-1-(2,3-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68698022
N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68697385
N-[(2S,3S)-1-(3-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695527
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide
CID 67270682
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide
CID 67270861
(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide
CID 67493732
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide
CID 67270905
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide
CID 25142788

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide?
The IUPAC name of N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide (CID 25168145) is N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide?
The canonical SMILES for N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide is CCC1=CCC1[C@H](NC(C)=O)[C@H](O)CNC1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide?
The InChIKey is IXDRZTBJTVHQDK-GXYBFCANSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-6-19-8-9-20(19)24(30-17(2)31)23(32)16-28-22-14-27(10-7-11-27)33-25-21(22)12-18(15-29-25)13-26(3,4)5/h8,12,15,20,22-24,28,32H,6-7,9-11,13-14,16H2,1-5H3,(H,30,31)/t20?,22?,23-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide?
N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide has a molecular weight of 455.64 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-3-[[6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(2-ethylcyclobut-2-en-1-yl)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 25168145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).