4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide

C23H42N4O2 — CID 110195687

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C23H42N4O2/c1-25-18-19-6-3-12-27-13-4-7-20(23(19)27)21(25)8-2-9-22(28)24-10-5-11-26-14-16-29-17-15-26/h19-21,23H,2-18H2,1H3,(H,24,28)/t19-,20+,21+,23-/m0/s1
InChIKeyFDPXACUTESORQP-GNXKAVGDSA-N
MW406.62 g/mol
LogP1.80
Rot. Bonds8

About 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 110195687) has the molecular formula C23H42N4O2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID110195687
Molecular FormulaC23H42N4O2
Molecular Weight406.62 g/mol
Exact Mass406.33
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C23H42N4O2/c1-25-18-19-6-3-12-27-13-4-7-20(23(19)27)21(25)8-2-9-22(28)24-10-5-11-26-14-16-29-17-15-26/h19-21,23H,2-18H2,1H3,(H,24,28)/t19-,20+,21+,23-/m0/s1
InChIKeyFDPXACUTESORQP-GNXKAVGDSA-N
XLogP1.80
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide (CID 110195687) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide is CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCCCN1CCOCC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is FDPXACUTESORQP-GNXKAVGDSA-N. The full InChI is InChI=1S/C23H42N4O2/c1-25-18-19-6-3-12-27-13-4-7-20(23(19)27)21(25)8-2-9-22(28)24-10-5-11-26-14-16-29-17-15-26/h19-21,23H,2-18H2,1H3,(H,24,28)/t19-,20+,21+,23-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 406.62 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 110195687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).