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

C26H46N4O — CID 110195703

IUPAC1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C26H46N4O/c1-27-20-21-8-6-14-30-15-7-11-23(26(21)30)24(27)12-5-13-25(31)29-18-16-28(17-19-29)22-9-3-2-4-10-22/h21-24,26H,2-20H2,1H3/t21-,23+,24+,26-/m0/s1
InChIKeyYLWMCHBABSVPNQ-PFHLPCBSSA-N
MW430.68 g/mol
LogP3.44
Rot. Bonds5

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

1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one (PubChem CID 110195703) has the molecular formula C26H46N4O and a molecular weight of 430.68 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
PubChem CID110195703
Molecular FormulaC26H46N4O
Molecular Weight430.68 g/mol
Exact Mass430.37
IUPAC Name1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
SMILESCN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C26H46N4O/c1-27-20-21-8-6-14-30-15-7-11-23(26(21)30)24(27)12-5-13-25(31)29-18-16-28(17-19-29)22-9-3-2-4-10-22/h21-24,26H,2-20H2,1H3/t21-,23+,24+,26-/m0/s1
InChIKeyYLWMCHBABSVPNQ-PFHLPCBSSA-N
XLogP3.44
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-ethyl-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110195693
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 110195812
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689
1-(4-piperidin-1-ylpiperidin-1-yl)-4-[(5R,6R,9S,13S)-7-(pyridine-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one
CID 110875564
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(3-pyrazol-1-ylpropyl)butanamide
CID 110195751
4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573353
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 110195911
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 110195806
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 110195917
4-[(5R,6R,9S,13S)-7-formyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 56659155
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one (CID 110195703) is 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one is CN1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
The InChIKey is YLWMCHBABSVPNQ-PFHLPCBSSA-N. The full InChI is InChI=1S/C26H46N4O/c1-27-20-21-8-6-14-30-15-7-11-23(26(21)30)24(27)12-5-13-25(31)29-18-16-28(17-19-29)22-9-3-2-4-10-22/h21-24,26H,2-20H2,1H3/t21-,23+,24+,26-/m0/s1.
What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one?
1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one has a molecular weight of 430.68 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylpiperazin-1-yl)-4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-one is sourced from PubChem (CID 110195703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).