3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

C20H21N3O2 — CID 90399905

IUPAC3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
SMILESCO[C@H]1CCN(c2cc(C3=Nc4ccc(OC5CC5)cc43)ccn2)C1
InChIInChI=1S/C20H21N3O2/c1-24-16-7-9-23(12-16)19-10-13(6-8-21-19)20-17-11-15(25-14-2-3-14)4-5-18(17)22-20/h4-6,8,10-11,14,16H,2-3,7,9,12H2,1H3/t16-/m0/s1
InChIKeyOJZNRTINRYZCSZ-INIZCTEOSA-N
MW335.41 g/mol
LogP3.33
Rot. Bonds5

About 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene

3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (PubChem CID 90399905) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.

Molecular Properties

Compound Name3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
PubChem CID90399905
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
SMILESCO[C@H]1CCN(c2cc(C3=Nc4ccc(OC5CC5)cc43)ccn2)C1
InChIInChI=1S/C20H21N3O2/c1-24-16-7-9-23(12-16)19-10-13(6-8-21-19)20-17-11-15(25-14-2-3-14)4-5-18(17)22-20/h4-6,8,10-11,14,16H,2-3,7,9,12H2,1H3/t16-/m0/s1
InChIKeyOJZNRTINRYZCSZ-INIZCTEOSA-N
XLogP3.33
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The IUPAC name of 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene (CID 90399905) is 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene.
What is the SMILES notation for 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The canonical SMILES for 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is CO[C@H]1CCN(c2cc(C3=Nc4ccc(OC5CC5)cc43)ccn2)C1.
What is the InChIKey of 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
The InChIKey is OJZNRTINRYZCSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-24-16-7-9-23(12-16)19-10-13(6-8-21-19)20-17-11-15(25-14-2-3-14)4-5-18(17)22-20/h4-6,8,10-11,14,16H,2-3,7,9,12H2,1H3/t16-/m0/s1.
What are the key properties of 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene?
3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene has a molecular weight of 335.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyloxy-8-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene is sourced from PubChem (CID 90399905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).