(3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol

C25H37N3O2S — CID 169140484

IUPAC(3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2ccc(N[C@@H](C)C(C)(C)O)nc2)[C@@H](C)C1
InChIInChI=1S/C25H37N3O2S/c1-6-20-13-21-22(31-20)9-12-30-25(21)10-11-28(17(2)14-25)16-19-7-8-23(26-15-19)27-18(3)24(4,5)29/h7-8,13,15,17-18,29H,6,9-12,14,16H2,1-5H3,(H,26,27)/t17-,18-,25+/m0/s1
InChIKeyMMXMQTDWCDNWPU-DPOKWSEZSA-N
MW443.66 g/mol
LogP4.73
Rot. Bonds6

About (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol

(3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol (PubChem CID 169140484) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol
PubChem CID169140484
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name(3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2ccc(N[C@@H](C)C(C)(C)O)nc2)[C@@H](C)C1
InChIInChI=1S/C25H37N3O2S/c1-6-20-13-21-22(31-20)9-12-30-25(21)10-11-28(17(2)14-25)16-19-7-8-23(26-15-19)27-18(3)24(4,5)29/h7-8,13,15,17-18,29H,6,9-12,14,16H2,1-5H3,(H,26,27)/t17-,18-,25+/m0/s1
InChIKeyMMXMQTDWCDNWPU-DPOKWSEZSA-N
XLogP4.73
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol with MolForge

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Related Compounds

4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one
CID 170127004
N-cyclohexyl-5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridin-2-amine
CID 169140013
(2'R)-2-ethyl-2'-methyl-1'-prop-2-ynylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138702
2-[(2'S)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-1-(4-fluorophenyl)ethanol
CID 169138911
N-[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-2-pyridinyl]cyclopropanesulfonamide
CID 169139569
1'-[(6-bromo-3-pyridinyl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139849
3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol
CID 169140105
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyridine-2-carboxylic acid
CID 169139909
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221
4-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]-3-methyl-3-phenylbutan-1-ol
CID 169139488
1-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-methylsulfonylpropan-1-one
CID 169139971
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-(1H-1,2,4-triazol-5-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140662

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
The IUPAC name of (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol (CID 169140484) is (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
The canonical SMILES for (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2ccc(N[C@@H](C)C(C)(C)O)nc2)[C@@H](C)C1.
What is the InChIKey of (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
The InChIKey is MMXMQTDWCDNWPU-DPOKWSEZSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-6-20-13-21-22(31-20)9-12-30-25(21)10-11-28(17(2)14-25)16-19-7-8-23(26-15-19)27-18(3)24(4,5)29/h7-8,13,15,17-18,29H,6,9-12,14,16H2,1-5H3,(H,26,27)/t17-,18-,25+/m0/s1.
What are the key properties of (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
(3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol has a molecular weight of 443.66 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]-2-pyridinyl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 169140484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).