[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

C23H27N3O5 — CID 129094545

IUPAC[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@@H](CO)NC(=O)OC1[C@H]2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)C[C@@H]12
InChIInChI=1S/C23H27N3O5/c1-14(12-27)25-23(28)31-21-17-10-26(11-18(17)21)9-15-4-6-16(7-5-15)20-13-29-19-3-2-8-24-22(19)30-20/h2-8,14,17-18,20-21,27H,9-13H2,1H3,(H,25,28)/t14-,17-,18+,20+,21?/m0/s1
InChIKeyDSIZXLKLFCTQCB-SVCRJVSBSA-N
MW425.49 g/mol
LogP2.13
Rot. Bonds6

About [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 129094545) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID129094545
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@@H](CO)NC(=O)OC1[C@H]2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)C[C@@H]12
InChIInChI=1S/C23H27N3O5/c1-14(12-27)25-23(28)31-21-17-10-26(11-18(17)21)9-15-4-6-16(7-5-15)20-13-29-19-3-2-8-24-22(19)30-20/h2-8,14,17-18,20-21,27H,9-13H2,1H3,(H,25,28)/t14-,17-,18+,20+,21?/m0/s1
InChIKeyDSIZXLKLFCTQCB-SVCRJVSBSA-N
XLogP2.13
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 129094545) is [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is C[C@@H](CO)NC(=O)OC1[C@H]2CN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)C[C@@H]12.
What is the InChIKey of [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is DSIZXLKLFCTQCB-SVCRJVSBSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(12-27)25-23(28)31-21-17-10-26(11-18(17)21)9-15-4-6-16(7-5-15)20-13-29-19-3-2-8-24-22(19)30-20/h2-8,14,17-18,20-21,27H,9-13H2,1H3,(H,25,28)/t14-,17-,18+,20+,21?/m0/s1.
What are the key properties of [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 129094545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).