(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide

C24H42N4O2 — CID 110194858

IUPAC(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C24H42N4O2/c1-17(2)14-26-24(30)28-16-19-6-4-12-27-13-5-7-20(23(19)27)21(28)8-3-9-22(29)25-15-18-10-11-18/h17-21,23H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t19-,20+,21+,23-/m0/s1
InChIKeyVPDSOFLDSSCGJL-GNXKAVGDSA-N
MW418.63 g/mol
LogP3.22
Rot. Bonds8

About (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide

(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (PubChem CID 110194858) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide.

Molecular Properties

Compound Name(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
PubChem CID110194858
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESCC(C)CNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C24H42N4O2/c1-17(2)14-26-24(30)28-16-19-6-4-12-27-13-5-7-20(23(19)27)21(28)8-3-9-22(29)25-15-18-10-11-18/h17-21,23H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t19-,20+,21+,23-/m0/s1
InChIKeyVPDSOFLDSSCGJL-GNXKAVGDSA-N
XLogP3.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-propanoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194847
(5R,6R,9S,13S)-N-ethyl-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
CID 110194908
methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
CID 110194916
N-(cyclopropylmethyl)-4-[(5R,6R,9S,13S)-7-(1-ethylpyrazole-3-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110194862
methyl 4-[(5R,6R,9R,13S)-7-(2-chloroethylcarbamoyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 134132777
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-cyclopropylbutanamide
CID 110195819
4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 86573353
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]-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 110195789
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]butanamide
CID 110195842
4-[(5R,6R,9S,13S)-7-benzoyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 110195906
4-[(5R,6R,9S,13S)-7-methyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(2-phenylethyl)butanamide
CID 110195689

Frequently Asked Questions

What is the IUPAC name of (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The IUPAC name of (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (CID 110194858) is (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide.
What is the SMILES notation for (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The canonical SMILES for (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is CC(C)CNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1.
What is the InChIKey of (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The InChIKey is VPDSOFLDSSCGJL-GNXKAVGDSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-17(2)14-26-24(30)28-16-19-6-4-12-27-13-5-7-20(23(19)27)21(28)8-3-9-22(29)25-15-18-10-11-18/h17-21,23H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t19-,20+,21+,23-/m0/s1.
What are the key properties of (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide has a molecular weight of 418.63 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-(2-methylpropyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is sourced from PubChem (CID 110194858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).