[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone

C23H31N3O2 — CID 51138130

IUPAC[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESC=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCOCC1)C2
InChIInChI=1S/C23H31N3O2/c1-4-8-26-15-17-14-20(23(27)25-9-11-28-12-10-25)24-19(13-16(2)3)18-6-5-7-21(26)22(17)18/h4-7,15-16,19-20,24H,1,8-14H2,2-3H3/t19-,20-/m0/s1
InChIKeyVMZGAMVWOWTBEO-PMACEKPBSA-N
MW381.52 g/mol
LogP3.29
Rot. Bonds5

About [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone

[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone (PubChem CID 51138130) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
PubChem CID51138130
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESC=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCOCC1)C2
InChIInChI=1S/C23H31N3O2/c1-4-8-26-15-17-14-20(23(27)25-9-11-28-12-10-25)24-19(13-16(2)3)18-6-5-7-21(26)22(17)18/h4-7,15-16,19-20,24H,1,8-14H2,2-3H3/t19-,20-/m0/s1
InChIKeyVMZGAMVWOWTBEO-PMACEKPBSA-N
XLogP3.29
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone (CID 51138130) is [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone is C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCOCC1)C2.
What is the InChIKey of [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone?
The InChIKey is VMZGAMVWOWTBEO-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-8-26-15-17-14-20(23(27)25-9-11-28-12-10-25)24-19(13-16(2)3)18-6-5-7-21(26)22(17)18/h4-7,15-16,19-20,24H,1,8-14H2,2-3H3/t19-,20-/m0/s1.
What are the key properties of [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone?
[(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone has a molecular weight of 381.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11S)-9-(2-methylpropyl)-3-prop-2-enyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 51138130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).