4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

C25H39N5O3 — CID 110875383

IUPAC4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C25H39N5O3/c1-2-30-22(10-11-26-30)25(32)29-18-19-6-4-12-28-13-5-7-20(24(19)28)21(29)8-3-9-23(31)27-14-16-33-17-15-27/h10-11,19-21,24H,2-9,12-18H2,1H3/t19-,20+,21+,24-/m0/s1
InChIKeyGHXZVQRQUMQWSO-BLRYILKCSA-N
MW457.62 g/mol
LogP2.25
Rot. Bonds6

About 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one

4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 110875383) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID110875383
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C25H39N5O3/c1-2-30-22(10-11-26-30)25(32)29-18-19-6-4-12-28-13-5-7-20(24(19)28)21(29)8-3-9-23(31)27-14-16-33-17-15-27/h10-11,19-21,24H,2-9,12-18H2,1H3/t19-,20+,21+,24-/m0/s1
InChIKeyGHXZVQRQUMQWSO-BLRYILKCSA-N
XLogP2.25
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (CID 110875383) is 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is CCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is GHXZVQRQUMQWSO-BLRYILKCSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-2-30-22(10-11-26-30)25(32)29-18-19-6-4-12-28-13-5-7-20(24(19)28)21(29)8-3-9-23(31)27-14-16-33-17-15-27/h10-11,19-21,24H,2-9,12-18H2,1H3/t19-,20+,21+,24-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 457.62 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-(2-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 110875383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).