4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

C22H40N4O — CID 110195718

IUPAC4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCN1CCCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1
InChIInChI=1S/C22H40N4O/c1-23-11-6-14-25(16-15-23)21(27)10-3-9-20-19-8-5-13-26-12-4-7-18(22(19)26)17-24(20)2/h18-20,22H,3-17H2,1-2H3/t18-,19+,20+,22-/m0/s1
InChIKeyCOIFZLBDPCCOMI-HIUFNZKISA-N
MW376.59 g/mol
LogP2.13
Rot. Bonds4

About 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 110195718) has the molecular formula C22H40N4O and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID110195718
Molecular FormulaC22H40N4O
Molecular Weight376.59 g/mol
Exact Mass376.32
IUPAC Name4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCN1CCCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1
InChIInChI=1S/C22H40N4O/c1-23-11-6-14-25(16-15-23)21(27)10-3-9-20-19-8-5-13-26-12-4-7-18(22(19)26)17-24(20)2/h18-20,22H,3-17H2,1-2H3/t18-,19+,20+,22-/m0/s1
InChIKeyCOIFZLBDPCCOMI-HIUFNZKISA-N
XLogP2.13
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one with MolForge

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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]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 110195718) is 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is CN1CCCN(C(=O)CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C)[C@@H]34)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is COIFZLBDPCCOMI-HIUFNZKISA-N. The full InChI is InChI=1S/C22H40N4O/c1-23-11-6-14-25(16-15-23)21(27)10-3-9-20-19-8-5-13-26-12-4-7-18(22(19)26)17-24(20)2/h18-20,22H,3-17H2,1-2H3/t18-,19+,20+,22-/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]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 376.59 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 110195718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).