(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C20H27N3O5 — CID 133134644

IUPAC(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cccc2c1OC[C@]1(C(=O)O)CN(C(=O)C3CC(C(C)C)NN3)C[C@H]21
InChIInChI=1S/C20H27N3O5/c1-11(2)14-7-15(22-21-14)18(24)23-8-13-12-5-4-6-16(27-3)17(12)28-10-20(13,9-23)19(25)26/h4-6,11,13-15,21-22H,7-10H2,1-3H3,(H,25,26)/t13-,14?,15?,20-/m1/s1
InChIKeyGLKAULJOSFKALX-SUUYCBGTSA-N
MW389.45 g/mol
LogP0.98
Rot. Bonds4

About (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133134644) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133134644
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cccc2c1OC[C@]1(C(=O)O)CN(C(=O)C3CC(C(C)C)NN3)C[C@H]21
InChIInChI=1S/C20H27N3O5/c1-11(2)14-7-15(22-21-14)18(24)23-8-13-12-5-4-6-16(27-3)17(12)28-10-20(13,9-23)19(25)26/h4-6,11,13-15,21-22H,7-10H2,1-3H3,(H,25,26)/t13-,14?,15?,20-/m1/s1
InChIKeyGLKAULJOSFKALX-SUUYCBGTSA-N
XLogP0.98
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 133134644) is (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is COc1cccc2c1OC[C@]1(C(=O)O)CN(C(=O)C3CC(C(C)C)NN3)C[C@H]21.
What is the InChIKey of (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GLKAULJOSFKALX-SUUYCBGTSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-11(2)14-7-15(22-21-14)18(24)23-8-13-12-5-4-6-16(27-3)17(12)28-10-20(13,9-23)19(25)26/h4-6,11,13-15,21-22H,7-10H2,1-3H3,(H,25,26)/t13-,14?,15?,20-/m1/s1.
What are the key properties of (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-methoxy-2-(5-propan-2-ylpyrazolidine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133134644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).