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

C24H37N5O3 — CID 110875382

IUPAC4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C24H37N5O3/c1-26-21(9-10-25-26)24(31)29-17-18-5-3-11-28-12-4-6-19(23(18)28)20(29)7-2-8-22(30)27-13-15-32-16-14-27/h9-10,18-20,23H,2-8,11-17H2,1H3/t18-,19+,20+,23-/m0/s1
InChIKeyKBCZDBKPUWXRNS-VAWZGJIGSA-N
MW443.59 g/mol
LogP1.76
Rot. Bonds5

About 4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (PubChem CID 110875382) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
PubChem CID110875382
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one
SMILESCn1nccc1C(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCOCC1
InChIInChI=1S/C24H37N5O3/c1-26-21(9-10-25-26)24(31)29-17-18-5-3-11-28-12-4-6-19(23(18)28)20(29)7-2-8-22(30)27-13-15-32-16-14-27/h9-10,18-20,23H,2-8,11-17H2,1H3/t18-,19+,20+,23-/m0/s1
InChIKeyKBCZDBKPUWXRNS-VAWZGJIGSA-N
XLogP1.76
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-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-methylpyrazole-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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one (CID 110875382) is 4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-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-methylpyrazole-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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is Cn1nccc1C(=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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one?
The InChIKey is KBCZDBKPUWXRNS-VAWZGJIGSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-26-21(9-10-25-26)24(31)29-17-18-5-3-11-28-12-4-6-19(23(18)28)20(29)7-2-8-22(30)27-13-15-32-16-14-27/h9-10,18-20,23H,2-8,11-17H2,1H3/t18-,19+,20+,23-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-(2-methylpyrazole-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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 443.59 g/mol, XLogP of 1.76, 5 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-methylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 110875382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).