(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide

C20H29N3O2 — CID 129436522

IUPAC(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(CC(C)(C)O)CCN1C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C20H29N3O2/c1-13-11-22(12-20(2,3)25)8-9-23(13)19(24)21-18-16-10-14-6-4-5-7-15(14)17(16)18/h4-7,13,16-18,25H,8-12H2,1-3H3,(H,21,24)/t13-,16+,17-,18-/m1/s1
InChIKeyPYWGKNBGMBEGCL-BVPBIZIASA-N
MW343.47 g/mol
LogP1.81
Rot. Bonds3

About (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide

(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide (PubChem CID 129436522) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
PubChem CID129436522
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(CC(C)(C)O)CCN1C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21
InChIInChI=1S/C20H29N3O2/c1-13-11-22(12-20(2,3)25)8-9-23(13)19(24)21-18-16-10-14-6-4-5-7-15(14)17(16)18/h4-7,13,16-18,25H,8-12H2,1-3H3,(H,21,24)/t13-,16+,17-,18-/m1/s1
InChIKeyPYWGKNBGMBEGCL-BVPBIZIASA-N
XLogP1.81
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide (CID 129436522) is (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21.
What is the InChIKey of (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is PYWGKNBGMBEGCL-BVPBIZIASA-N. The full InChI is InChI=1S/C20H29N3O2/c1-13-11-22(12-20(2,3)25)8-9-23(13)19(24)21-18-16-10-14-6-4-5-7-15(14)17(16)18/h4-7,13,16-18,25H,8-12H2,1-3H3,(H,21,24)/t13-,16+,17-,18-/m1/s1.
What are the key properties of (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide?
(2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-4-(2-hydroxy-2-methylpropyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129436522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).