(3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol

C17H26N2O2 — CID 99777671

IUPAC(3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol
SMILESCc1cccc2c1OCCC[C@@H]2NC[C@@]1(O)CCN(C)C1
InChIInChI=1S/C17H26N2O2/c1-13-5-3-6-14-15(7-4-10-21-16(13)14)18-11-17(20)8-9-19(2)12-17/h3,5-6,15,18,20H,4,7-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyIAUYVLGDERRACG-RDJZCZTQSA-N
MW290.41 g/mol
LogP1.86
Rot. Bonds3

About (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol

(3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol (PubChem CID 99777671) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol
PubChem CID99777671
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol
SMILESCc1cccc2c1OCCC[C@@H]2NC[C@@]1(O)CCN(C)C1
InChIInChI=1S/C17H26N2O2/c1-13-5-3-6-14-15(7-4-10-21-16(13)14)18-11-17(20)8-9-19(2)12-17/h3,5-6,15,18,20H,4,7-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyIAUYVLGDERRACG-RDJZCZTQSA-N
XLogP1.86
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol (CID 99777671) is (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol is Cc1cccc2c1OCCC[C@@H]2NC[C@@]1(O)CCN(C)C1.
What is the InChIKey of (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is IAUYVLGDERRACG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-5-3-6-14-15(7-4-10-21-16(13)14)18-11-17(20)8-9-19(2)12-17/h3,5-6,15,18,20H,4,7-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol?
(3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 290.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-3-[[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 99777671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).