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

C24H33N3O2 — CID 51138015

IUPAC[(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESCC(C)C[C@@H]1N[C@H](C(=O)N2CCOCC2)Cc2cn(CC3CC3)c3cccc1c23
InChIInChI=1S/C24H33N3O2/c1-16(2)12-20-19-4-3-5-22-23(19)18(15-27(22)14-17-6-7-17)13-21(25-20)24(28)26-8-10-29-11-9-26/h3-5,15-17,20-21,25H,6-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyYWHLQOUBSGIMLE-SFTDATJTSA-N
MW395.55 g/mol
LogP3.51
Rot. Bonds5

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

[(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone (PubChem CID 51138015) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-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)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
PubChem CID51138015
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name[(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESCC(C)C[C@@H]1N[C@H](C(=O)N2CCOCC2)Cc2cn(CC3CC3)c3cccc1c23
InChIInChI=1S/C24H33N3O2/c1-16(2)12-20-19-4-3-5-22-23(19)18(15-27(22)14-17-6-7-17)13-21(25-20)24(28)26-8-10-29-11-9-26/h3-5,15-17,20-21,25H,6-14H2,1-2H3/t20-,21-/m0/s1
InChIKeyYWHLQOUBSGIMLE-SFTDATJTSA-N
XLogP3.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-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)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone (CID 51138015) is [(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-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)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-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)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone is CC(C)C[C@@H]1N[C@H](C(=O)N2CCOCC2)Cc2cn(CC3CC3)c3cccc1c23.
What is the InChIKey of [(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone?
The InChIKey is YWHLQOUBSGIMLE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-16(2)12-20-19-4-3-5-22-23(19)18(15-27(22)14-17-6-7-17)13-21(25-20)24(28)26-8-10-29-11-9-26/h3-5,15-17,20-21,25H,6-14H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of [(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-morpholin-4-ylmethanone?
[(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-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 395.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11S)-3-(cyclopropylmethyl)-9-(2-methylpropyl)-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 51138015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).