(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C16H23N3O2 — CID 155909223

IUPAC(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccn1C1CC1)C2
InChIInChI=1S/C16H23N3O2/c1-17-7-12-8-18(9-14(17)11-21-10-12)16(20)15-3-2-6-19(15)13-4-5-13/h2-3,6,12-14H,4-5,7-11H2,1H3/t12-,14+/m1/s1
InChIKeyPADAEPPFBMGDOZ-OCCSQVGLSA-N
MW289.38 g/mol
LogP1.23
Rot. Bonds2

About (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 155909223) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID155909223
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccn1C1CC1)C2
InChIInChI=1S/C16H23N3O2/c1-17-7-12-8-18(9-14(17)11-21-10-12)16(20)15-3-2-6-19(15)13-4-5-13/h2-3,6,12-14H,4-5,7-11H2,1H3/t12-,14+/m1/s1
InChIKeyPADAEPPFBMGDOZ-OCCSQVGLSA-N
XLogP1.23
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 155909223) is (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is CN1C[C@H]2COC[C@@H]1CN(C(=O)c1cccn1C1CC1)C2.
What is the InChIKey of (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is PADAEPPFBMGDOZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-17-7-12-8-18(9-14(17)11-21-10-12)16(20)15-3-2-6-19(15)13-4-5-13/h2-3,6,12-14H,4-5,7-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 289.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 155909223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).