methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate

C20H34N4O4 — CID 110194916

IUPACmethyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
SMILESCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)NCC(=O)OC)[C@@H]23
InChIInChI=1S/C20H34N4O4/c1-21-17(25)9-3-8-16-15-7-5-11-23-10-4-6-14(19(15)23)13-24(16)20(27)22-12-18(26)28-2/h14-16,19H,3-13H2,1-2H3,(H,21,25)(H,22,27)/t14-,15+,16+,19-/m0/s1
InChIKeyARIFSHFGOVZZCA-MKSNKDDYSA-N
MW394.52 g/mol
LogP0.96
Rot. Bonds6

About methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate

methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate (PubChem CID 110194916) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
PubChem CID110194916
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Namemethyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate
SMILESCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)NCC(=O)OC)[C@@H]23
InChIInChI=1S/C20H34N4O4/c1-21-17(25)9-3-8-16-15-7-5-11-23-10-4-6-14(19(15)23)13-24(16)20(27)22-12-18(26)28-2/h14-16,19H,3-13H2,1-2H3,(H,21,25)(H,22,27)/t14-,15+,16+,19-/m0/s1
InChIKeyARIFSHFGOVZZCA-MKSNKDDYSA-N
XLogP0.96
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate?
The IUPAC name of 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) is methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate is CNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)NCC(=O)OC)[C@@H]23.
What is the InChIKey of methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate?
The InChIKey is ARIFSHFGOVZZCA-MKSNKDDYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-21-17(25)9-3-8-16-15-7-5-11-23-10-4-6-14(19(15)23)13-24(16)20(27)22-12-18(26)28-2/h14-16,19H,3-13H2,1-2H3,(H,21,25)(H,22,27)/t14-,15+,16+,19-/m0/s1.
What are the key properties of methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate?
methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate has a molecular weight of 394.52 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5R,6R,9S,13S)-6-[4-(methylamino)-4-oxobutyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane-7-carbonyl]amino]acetate is sourced from PubChem (CID 110194916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).