(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C28H33N3O2 — CID 124973779

IUPAC(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C28H33N3O2/c32-27(28(9-12-33-13-10-28)18-20-4-2-1-3-5-20)31-24-6-7-25(31)17-21(16-24)14-22-15-23-8-11-29-26(23)30-19-22/h1-5,8,11,15,19,21,24-25H,6-7,9-10,12-14,16-18H2,(H,29,30)/t24-,25-/m0/s1
InChIKeyKMIYHSDMXVCWNO-DQEYMECFSA-N
MW443.59 g/mol
LogP4.91
Rot. Bonds5

About (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 124973779) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID124973779
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C28H33N3O2/c32-27(28(9-12-33-13-10-28)18-20-4-2-1-3-5-20)31-24-6-7-25(31)17-21(16-24)14-22-15-23-8-11-29-26(23)30-19-22/h1-5,8,11,15,19,21,24-25H,6-7,9-10,12-14,16-18H2,(H,29,30)/t24-,25-/m0/s1
InChIKeyKMIYHSDMXVCWNO-DQEYMECFSA-N
XLogP4.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 124973779) is (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2)C1(Cc2ccccc2)CCOCC1.
What is the InChIKey of (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is KMIYHSDMXVCWNO-DQEYMECFSA-N. The full InChI is InChI=1S/C28H33N3O2/c32-27(28(9-12-33-13-10-28)18-20-4-2-1-3-5-20)31-24-6-7-25(31)17-21(16-24)14-22-15-23-8-11-29-26(23)30-19-22/h1-5,8,11,15,19,21,24-25H,6-7,9-10,12-14,16-18H2,(H,29,30)/t24-,25-/m0/s1.
What are the key properties of (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 443.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 124973779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).