2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C22H29N3O3 — CID 167887586

IUPAC2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCc1cc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CC2)ccc1N1CCOCC1
InChIInChI=1S/C22H29N3O3/c1-15-10-17(4-5-20(15)23-6-8-28-9-7-23)22(27)25-14-18-12-19(25)13-24(18)21(26)11-16-2-3-16/h4-5,10,16,18-19H,2-3,6-9,11-14H2,1H3/t18-,19-/m0/s1
InChIKeyYTCPYTDWEGGBAG-OALUTQOASA-N
MW383.49 g/mol
LogP2.06
Rot. Bonds4

About 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 167887586) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID167887586
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCc1cc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CC2)ccc1N1CCOCC1
InChIInChI=1S/C22H29N3O3/c1-15-10-17(4-5-20(15)23-6-8-28-9-7-23)22(27)25-14-18-12-19(25)13-24(18)21(26)11-16-2-3-16/h4-5,10,16,18-19H,2-3,6-9,11-14H2,1H3/t18-,19-/m0/s1
InChIKeyYTCPYTDWEGGBAG-OALUTQOASA-N
XLogP2.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 167887586) is 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is Cc1cc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CC2)ccc1N1CCOCC1.
What is the InChIKey of 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is YTCPYTDWEGGBAG-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-10-17(4-5-20(15)23-6-8-28-9-7-23)22(27)25-14-18-12-19(25)13-24(18)21(26)11-16-2-3-16/h4-5,10,16,18-19H,2-3,6-9,11-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(1S,4S)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 167887586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).