2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C30H30ClN3O5 — CID 163361539

IUPAC2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C30H30ClN3O5/c1-36-28-19(15-34-16-30(17-34)10-9-27(35)33-30)13-23(31)29(32-28)39-24-8-6-21-20(3-2-4-22(21)24)18-5-7-25-26(14-18)38-12-11-37-25/h2-5,7,13-14,24H,6,8-12,15-17H2,1H3,(H,33,35)/t24-/m0/s1
InChIKeyFLSWJUUXAGDOFU-DEOSSOPVSA-N
MW548.04 g/mol
LogP4.71
Rot. Bonds6

About 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 163361539) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID163361539
Molecular FormulaC30H30ClN3O5
Molecular Weight548.04 g/mol
Exact Mass547.19
IUPAC Name2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C30H30ClN3O5/c1-36-28-19(15-34-16-30(17-34)10-9-27(35)33-30)13-23(31)29(32-28)39-24-8-6-21-20(3-2-4-22(21)24)18-5-7-25-26(14-18)38-12-11-37-25/h2-5,7,13-14,24H,6,8-12,15-17H2,1H3,(H,33,35)/t24-/m0/s1
InChIKeyFLSWJUUXAGDOFU-DEOSSOPVSA-N
XLogP4.71
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 163361539) is 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is FLSWJUUXAGDOFU-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-36-28-19(15-34-16-30(17-34)10-9-27(35)33-30)13-23(31)29(32-28)39-24-8-6-21-20(3-2-4-22(21)24)18-5-7-25-26(14-18)38-12-11-37-25/h2-5,7,13-14,24H,6,8-12,15-17H2,1H3,(H,33,35)/t24-/m0/s1.
What are the key properties of 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 548.04 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[[(1S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 163361539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).