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

C23H40N4O2 — CID 110194845

IUPAC(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H40N4O2/c1-2-12-24-23(29)27-16-18-6-4-13-26-14-5-7-19(22(18)26)20(27)8-3-9-21(28)25-15-17-10-11-17/h17-20,22H,2-16H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20+,22-/m0/s1
InChIKeyVNVJREGLYYTBNO-HIUFNZKISA-N
MW404.60 g/mol
LogP2.98
Rot. Bonds8

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

(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (PubChem CID 110194845) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
PubChem CID110194845
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide
SMILESCCCNC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NCC1CC1
InChIInChI=1S/C23H40N4O2/c1-2-12-24-23(29)27-16-18-6-4-13-26-14-5-7-19(22(18)26)20(27)8-3-9-21(28)25-15-17-10-11-17/h17-20,22H,2-16H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20+,22-/m0/s1
InChIKeyVNVJREGLYYTBNO-HIUFNZKISA-N
XLogP2.98
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide (CID 110194845) is (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-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-propyl-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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is CCCNC(=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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
The InChIKey is VNVJREGLYYTBNO-HIUFNZKISA-N. The full InChI is InChI=1S/C23H40N4O2/c1-2-12-24-23(29)27-16-18-6-4-13-26-14-5-7-19(22(18)26)20(27)8-3-9-21(28)25-15-17-10-11-17/h17-20,22H,2-16H2,1H3,(H,24,29)(H,25,28)/t18-,19+,20+,22-/m0/s1.
What are the key properties of (5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide?
(5R,6R,9S,13S)-6-[4-(cyclopropylmethylamino)-4-oxobutyl]-N-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide has a molecular weight of 404.60 g/mol, XLogP of 2.98, 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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carboxamide is sourced from PubChem (CID 110194845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).