(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

C23H31N3O2 — CID 51138076

IUPAC(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCOC)C2
InChIInChI=1S/C23H31N3O2/c1-5-6-11-26-15-17-14-20(23(27)24-10-12-28-4)25-19(13-16(2)3)18-8-7-9-21(26)22(17)18/h7-9,15-16,19-20,25H,10-14H2,1-4H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyKQFDWLLMYNZIHB-PMACEKPBSA-N
MW381.52 g/mol
LogP3.03
Rot. Bonds7

About (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide

(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (PubChem CID 51138076) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.

Molecular Properties

Compound Name(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
PubChem CID51138076
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide
SMILESCC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCOC)C2
InChIInChI=1S/C23H31N3O2/c1-5-6-11-26-15-17-14-20(23(27)24-10-12-28-4)25-19(13-16(2)3)18-8-7-9-21(26)22(17)18/h7-9,15-16,19-20,25H,10-14H2,1-4H3,(H,24,27)/t19-,20-/m0/s1
InChIKeyKQFDWLLMYNZIHB-PMACEKPBSA-N
XLogP3.03
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The IUPAC name of (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide (CID 51138076) is (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide.
What is the SMILES notation for (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The canonical SMILES for (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCOC)C2.
What is the InChIKey of (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
The InChIKey is KQFDWLLMYNZIHB-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-5-6-11-26-15-17-14-20(23(27)24-10-12-28-4)25-19(13-16(2)3)18-8-7-9-21(26)22(17)18/h7-9,15-16,19-20,25H,10-14H2,1-4H3,(H,24,27)/t19-,20-/m0/s1.
What are the key properties of (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide?
(9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S)-3-but-2-ynyl-N-(2-methoxyethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxamide is sourced from PubChem (CID 51138076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).